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C[C@H](N)Cc1cccc(O)c1
C[C@H](N)Cc1cccc(O)c1
Optimized 10
C[C@H](N)Cc1ccc2c(O)cccc2c1
C13H15NO
MolWeight201.12
TPSA46.25
logP2.61
QED0.78
SAscore2.38
Similarity0.53
C[C@H](N)c1cccc(O)c1Cc1cccc(O)c1
C15H17NO2
MolWeight243.13
TPSA66.48
logP2.68
QED0.78
SAscore2.64
Similarity0.45
C[C@H](N)Cc1cccc(O)c1OC[C@H](N)Cc1cccc(O)c1
C18H24N2O3
MolWeight316.18
TPSA101.73
logP2.25
QED0.63
SAscore3.16
Similarity0.45
C[C@H](N)Cc1cccc(O)c1C[C@@H](C)O
C12H19NO2
MolWeight209.14
TPSA66.48
logP0.98
QED0.7
SAscore3.07
Similarity0.4
C[C@H](N)Cc1cccc(O)c1C[C@H](N)C1C=CC1
C15H22N2O
MolWeight246.17
TPSA72.27
logP2.23
QED0.69
SAscore3.78
Similarity0.36
C[C@H](N)Cc1cccc(O)c1Cc1ccc(O)cc1C1CC1
C19H23NO2
MolWeight297.17
TPSA66.48
logP3.83
QED0.79
SAscore2.89
Similarity0.36
CC1COc2cccc(C[C@H](C)N)c21
C12H17NO
MolWeight191.13
TPSA35.25
logP2.59
QED0.78
SAscore3.3
Similarity0.35
C[C@H](N)Cc1cccc(O)c1C[C@H](N)Cc1ccc2c(c1)CO2
C19H24N2O2
MolWeight312.18
TPSA81.5
logP2.63
QED0.76
SAscore3.24
Similarity0.34
C[C@H](N)Cc1cccc(O)c1C[C@H](N)CC1COC1
C15H24N2O2
MolWeight264.18
TPSA81.5
logP1.57
QED0.72
SAscore3.45
Similarity0.32
C[C@H](N)Cc1cccc(O)c1C[C@H](N)Cc1cccccc(O)ccc1
C22H28N2O2
MolWeight352.22
TPSA92.5
logP3.96
QED0.64
SAscore3.34
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)151.21
???
Molecular Refractivity (MR)45.46
???
Volume153
???
Density0.988
???
pKa8.074
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.333
???
Stereo Centers1
???
TPSA46.25
???
logS-0.923
???
logP1.282
???
Medicinal Chemistry
QED0.668
???
SAscore2.286
???
SCscore2.779
???
Fsp30.333
???
NPscore0.608
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.29
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB55.770%
???
VD2.445
???
BBB Penetration+
???
Fu61.782%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL2.151
???
T1/20.126
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.461
???
IGC500.133
???
LC50FM3.423
???
LC50DM9.351
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???