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c1cc2c(c(C3CCCCC3)c1)C2
c1cc2c(c(C3CCCCC3)c1)C2
Optimized 10
NC1=CCc2c(cccc2C2CCCCC2)C1
C16H21N
MolWeight227.35
TPSA26.02
logP3.68
QED0.78
SAscore2.78
Similarity0.71
c1cc2c(c(C3CCCCC3)c1)CC1(CC1)C2
C17H22
MolWeight226.36
TPSA0.0
logP4.61
QED0.66
SAscore2.93
Similarity0.65
NCCC1Cc2cccc(C3CCCCC3)c2C1
C17H25N
MolWeight243.39
TPSA26.02
logP3.8
QED0.86
SAscore2.82
Similarity0.61
OCC(O)C1=Cc2cccc(C3CCCCC3)c2C1
C17H22O2
MolWeight258.36
TPSA40.46
logP3.03
QED0.88
SAscore3.26
Similarity0.57
c1cc(C2CCCCC2)c2c(c1)N(C1CC1)CC2
C17H23N
MolWeight241.38
TPSA3.24
logP4.26
QED0.75
SAscore2.22
Similarity0.56
c1cc2c(c(C3CCCCC3)c1)Cc1nc3cc(c1-2)C3
C19H19N
MolWeight261.37
TPSA12.89
logP4.61
QED0.49
SAscore3.54
Similarity0.56
c1ccc2c(c1)CCc1c-2cccc1C1CCCCC1
C20H22
MolWeight262.4
TPSA0.0
logP5.5
QED0.64
SAscore1.98
Similarity0.55
CCc1cccc2c1C(O)=C(C1CCCCC1)C2
C17H22O
MolWeight242.36
TPSA20.23
logP4.66
QED0.8
SAscore2.58
Similarity0.52
c1cc2c(c(C3CCCCC3)c1)C1CCCCC1ONC2
C19H27NO
MolWeight285.43
TPSA21.26
logP4.79
QED0.8
SAscore3.59
Similarity0.48
O=C(NC1CC1)c1ccccc1C1CCCCC1
C16H21NO
MolWeight243.35
TPSA29.1
logP3.63
QED0.86
SAscore1.82
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)172.27
???
Molecular Refractivity (MR)55.074
???
Volume181
???
Density0.952
???
pKa7.93
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing3
???
MaxRing7
???
nHet0
???
fChar0
???
nRig14
???
Flexibility0.071
???
Stereo Centers0
???
TPSA0.0
???
logS-4.514
???
logP3.639
???
Medicinal Chemistry
QED0.616
???
SAscore2.136
???
SCscore2.769
???
Fsp30.538
???
NPscore0.158
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.755
???
MDCK Permeability-1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.599%
???
VD6.001
???
BBB Penetration++
???
Fu22.596%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.319
???
T1/20.007
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity-
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.316
???
IGC501.181
???
LC50FM4.799
???
LC50DM9.966
???
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 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???