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FC1CC(I)C(C2CC2)C(C2CCC2)C1C1CCCC1.FC1CC(c2ccccc2)CC(C2CC2)C1c1ccccc1.IC1CCC(CCC2CCCC2c2ccccc2)CC1c1ccccc1
FC1CC(I)C(C2CC2)C(C2CCC2)C1C1CCCC1.FC1CC(c2ccccc2)CC(C2CC2)C1c1ccccc1.IC1CCC(CCC2CCCC2c2ccccc2)CC1c1ccccc1
Optimized 10
O=C1C(CC2CCC(c3ccccc3)CC2)C(O)C(c2ccccc2)CC(C2CC2)N1CCCc1ccccc1OC(CC1CC1)C1CCCC1
C47H61NO3
MolWeight688.01
TPSA49.77
logP10.49
QED0.18
SAscore4.44
Similarity0.37
CC1C(C(=O)CC2CCCC2)CN(CC2C(CC3CCCC3)CC(C3CC3)C(F)CC2N(N)Cc2ccccc2)C[C@H](c2ccccc2)CC1C1CC1
C48H70FN3O
MolWeight724.11
TPSA49.57
logP10.62
QED0.13
SAscore5.22
Similarity0.37
C=CC=C[C@@H]1C(F)C(C2CCCCC2C2CC2)C(Oc2ccccc2CC2CCCCC(c3ccccc3)C(CCCF)[C@@H](C3CC3)CC2=O)C[C@@H]1F
C48H63F3O2
MolWeight729.02
TPSA26.3
logP12.57
QED0.19
SAscore5.88
Similarity0.35
IC1CCCCC1CCC1CCC(c2ccccc2)C1[IH]c1ccc(-c2ccccc2NCC2CCCC2)cc1
C37H47I2N
MolWeight759.6
TPSA12.03
logP11.16
QED0.16
SAscore4.54
Similarity0.33
CC1CCC([N+](=O)[O-])C1c1ccccc1OC1C(C2CCCC(C(O)C3CCCCC3C3CCC3)C2)CC(C2CC2)N1c1ccccc1
C42H58N2O4
MolWeight654.94
TPSA75.84
logP9.63
QED0.2
SAscore5.28
Similarity0.33
CC1C(F)CC(C2CC2)CC1CC1CCC(NC(=O)CC(C)(C)c2ccccc2)CC1c1cc2ccccc2c(-c2ccccc2)c1NCc1ccccc1
C51H59FN2O
MolWeight735.04
TPSA41.13
logP12.66
QED0.13
SAscore4.74
Similarity0.32
CC(CC1Cc2ccccc2C1)C1C(CC2CC2)C(I)(c2ccccc2)CC2CCC1(CCC1CC(N)C1c1ccccc1)C2C1CC1
C46H58IN
MolWeight751.88
TPSA26.02
logP11.53
QED0.15
SAscore6.03
Similarity0.32
C=CCCC1CCC(c2ccccc2)C(C2CCC2)C1C=CCCN1CCCC1C(=O)N(c1ccccc1)C1CCCCC1F
C41H55FN2O
MolWeight610.9
TPSA23.55
logP9.9
QED0.22
SAscore4.77
Similarity0.31
IC1CCCCC1CCCCCCc1ccccc1O[C@@H]1CCC[C@@H](CC2CCCC2)[C@H](C2CC2)C1CCCn1cccc1-c1ccccc1
C47H66INO
MolWeight787.95
TPSA14.16
logP13.89
QED0.06
SAscore4.65
Similarity0.31
OC(C1CC(I)C1)[C@H](CC1CCCC1)N1CCC(C2Cc3ccccc3C2c2ccccc2)CC1C1CC1
C35H46INO
MolWeight623.66
TPSA23.47
logP8.01
QED0.24
SAscore4.53
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1143.16
???
Molecular Refractivity (MR)298.614
???
Volume565
???
Density2.023
???
pKa7.137
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot11
???
nRing12
???
MaxRing6
???
nHet4
???
fChar0
???
nRig62
???
Flexibility0.177
???
Stereo Centers14
???
TPSA0.0
???
logS-6.958
???
logP19.231
???
Medicinal Chemistry
QED0.104
???
SAscore5.796
???
SCscore4.924
???
Fsp30.625
???
NPscore0.478
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.608
???
MDCK Permeability-8.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA--
???
F20%+++
???
F30%+++
???
Distribution
PPB91.139%
???
VD0.509
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL3.564
???
T1/20.012
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.397
???
IGC502.532
???
LC50FM5.666
???
LC50DM3.21
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP++
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???