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C1CCC([CH3:1])C1.FC1CC(I)C(C2CC2)C(C2CCC2)C1C1CCCC1.FC1CC(c2ccccc2CCCCCCC[CH3:1])CC(C2CC2)C1c1ccccc1.IC1CCC(CCC2CCCC2c2ccccc2)CC1c1ccccc1
C1CCC([CH3:1])C1.FC1CC(I)C(C2CC2)C(C2CCC2)C1C1CCCC1.FC1CC(c2ccccc2CCCCCCC[CH3:1])CC(C2CC2)C1c1ccccc1.IC1CCC(CCC2CCCC2c2ccccc2)CC1c1ccccc1
Optimized 10
CCCCCCCCC1CCCCC1C1CCCCC1C1CCCC1C1CCC[C@H]1Cc1ccccc1C1CCC[C@H]1C1CCc2ccccc2C1
C52H78
MolWeight703.2
TPSA0.0
logP15.11
QED0.17
SAscore4.92
Similarity0.39
CN1CC2CC(c3cccc(C4c5ccc(CCCC6CCCCC6I)cc5CC(c5ccccc5)C4C4CCC4)c3)CCC2CC12CCCC2
C49H64IN
MolWeight793.96
TPSA3.24
logP13.04
QED0.16
SAscore5.44
Similarity0.35
O=C1CCCCC1CCc1ccccc1OC1CCCC1CCc1ccccc1OC1CCCCC1CCc1ccccc1C1CCCC1CCc1ccccc1F
C54H67FO3
MolWeight783.13
TPSA35.53
logP13.79
QED0.11
SAscore4.8
Similarity0.35
CC1CCCC(F)C1C1CCCC1C1CCCCC1CCc1ccccc1OCCCCCCc1ccccc1OCCCCC(F)CC1CCN(C)C1C1CC1
C52H79F2NO2
MolWeight788.2
TPSA21.7
logP13.81
QED0.11
SAscore5.21
Similarity0.33
CC1CCCCC1CCCCCCCCCCC1CCCC1Cc1ccccc1-c1ccccc1-c1ccc2c(c1)C(c1ccccc1)C(CCCI)C2
C53H69I
MolWeight833.04
TPSA0.0
logP16.23
QED0.05
SAscore4.54
Similarity0.32
CCCc1ccccc1Cc1ccccc1Cc1ccccc1CCCCC1CC1C1C(F)CCC(c2ccccn2)C1C1CC1
C44H52FN
MolWeight613.91
TPSA12.89
logP11.12
QED0.13
SAscore4.44
Similarity0.32
CCCCCCCCCc1ccccc1CCCCCCCC1CCCC1c1ccccc1C1CCCCC1c1ccccc1CCCCCCOC
C52H78O
MolWeight719.19
TPSA9.23
logP15.64
QED0.07
SAscore3.99
Similarity0.31
CCCCCCCC1CCCC1C1C(CC)CN(C(F)C(C2CC2)C2CCCCC(c3ccccc3)C2C)C1C1CC1
C40H64FN
MolWeight577.96
TPSA3.24
logP11.43
QED0.12
SAscore5.0
Similarity0.31
CC1CCCCC1CC1CC=C(c2ccc3ccccc3c2C(=O)N2CC3C[C@@H](c4ccccc4)C(c4ccccc4)C32)N=C(C2CC2)N1C
C46H51N3O
MolWeight661.93
TPSA35.91
logP10.32
QED0.2
SAscore4.89
Similarity0.31
IC(CCCC1CCN(C2CC(I)C(C3CCCCC3C3CCCCC3)C2C2CCC2)C1)c1cccc2ccccc12
C39H55I2N
MolWeight791.68
TPSA3.24
logP11.8
QED0.18
SAscore4.76
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1339.54
???
Molecular Refractivity (MR)363.326
???
Volume688
???
Density1.947
???
pKa9.567
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot18
???
nRing13
???
MaxRing6
???
nHet4
???
fChar0
???
nRig67
???
Flexibility0.269
???
Stereo Centers14
???
TPSA0.0
???
logS-7.151
???
logP24.33
???
Medicinal Chemistry
QED0.053
???
SAscore6.279
???
SCscore5.0
???
Fsp30.692
???
NPscore0.462
???
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 Permeability0.472
???
MDCK Permeability-9.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB97.095%
???
VD0.607
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL4.067
???
T1/20.003
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.035
???
IGC502.733
???
LC50FM5.433
???
LC50DM2.721
???
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---
???