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C=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(CC)C(C)C)C3)N2
C=C1C[C@@H]2CC[C@H]1[C@@H](C(=O)N1CCC3(CC1)CN(c1ncncc1Oc1ccc(F)cc1C(=O)N(CC)C(C)C)C3)N2
Optimized 10
C=CCNC(=O)c1ncccc1Oc1cncnc1N1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2C(=C)C3)CC1
C27H32N6O3
MolWeight488.59
TPSA100.55
logP3.22
QED0.6
SAscore4.7
Similarity0.41
CCNC(=O)c1cc(F)ccc1OC1=NN=CC2(CCN(C(=O)[C@H]3C[C@H]4CC[C@@H]3[C@@H](CC)C4)CC2)N1C
C28H38FN5O3
MolWeight511.64
TPSA86.6
logP4.07
QED0.65
SAscore5.67
Similarity0.38
C=C1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CC3(CCN(C(=O)CN=CN=CC=COc4ccc(CC)cc4F)CC3)C1)C2
C30H37FN4O3
MolWeight520.65
TPSA74.57
logP4.43
QED0.22
SAscore5.82
Similarity0.35
C=C1C=CC(C(=O)N2CCC3(CC2)CN(c2cncnc2-c2cc(F)c4c(c2)O[C@@H](C(CC)CCC)N4C)C3)=N1
C31H37FN6O2
MolWeight544.68
TPSA74.16
logP5.22
QED0.48
SAscore5.05
Similarity0.34
C=C1CCC[C@H]2CC[C@H]1N2C(=O)CN1CCN(Cc2ccc(Oc3ncncc3CC)cc2F)CC1
C28H36FN5O2
MolWeight493.63
TPSA61.8
logP4.19
QED0.54
SAscore4.32
Similarity0.31
CCc1ccc(-c2ccc3c(c2)C2(CC3)CCN(c3ncncc3C(=O)NC[C@@H](C(=O)O)C(C)C)C2)[nH]1
C29H35N5O3
MolWeight501.63
TPSA111.21
logP4.21
QED0.43
SAscore4.29
Similarity0.3
C=C1C=CN=C1Oc1ccccc1NCc1cncnc1N1CCN(C(=O)[C@@H]2CCCC2=C)CC1
C27H30N6O2
MolWeight470.58
TPSA82.95
logP3.95
QED0.64
SAscore3.8
Similarity0.29
CC(C)c1[nH]c(Oc2ncncc2C(=O)N[C@H]2CCN(C(=O)[C@@H]3c4ccccc4C[C@H]3C)C2)cc1C(=O)O
C28H31N5O5
MolWeight517.59
TPSA137.51
logP3.73
QED0.43
SAscore4.13
Similarity0.29
CCCCCOc1cccc(C(=O)N2CCC3(CC2)CN(c2cncnc2SC)C[C@@H]3NC(C)=O)n1
C26H36N6O3S
MolWeight512.68
TPSA100.55
logP3.41
QED0.31
SAscore4.06
Similarity0.29
CCNCCCC(=O)N1CCC2CC1N(c1ncncc1[C@@H]1C(=O)N(CC)c3ccc(F)cc31)C2
C26H33FN6O2
MolWeight480.59
TPSA81.67
logP2.89
QED0.58
SAscore4.84
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)576.72
???
Molecular Refractivity (MR)158.005
???
Volume533
???
Density1.082
???
pKa6.848
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot7
???
nRing7
???
MaxRing6
???
nHet10
???
fChar0
???
nRig34
???
Flexibility0.206
???
Stereo Centers3
???
TPSA90.9
???
logS-4.464
???
logP4.404
???
Medicinal Chemistry
QED0.489
???
SAscore5.484
???
SCscore5.0
???
Fsp30.562
???
NPscore-0.682
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.99
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB94.354%
???
VD1.736
???
BBB Penetration-
???
Fu44.309%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL2.767
???
T1/20.36
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.255
???
IGC501.74
???
LC50FM6.15
???
LC50DM5.714
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor++
???
HIV inhibitor---
???