Canonical Smiles : CC1CCC2=C(CCC(CC12)C(C)(C)O)C
Inchi Key : LGOFSGDSFQNIAT-UHFFFAOYSA-N
IUPAC : 2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol
Pubchem ID : 90785
Smiles : CC1CCC2=C(CCC(CC12)C(C)(C)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 3
TPSA : 20.23
logS : -3.701
logP: 4.292
logD7.4 : 3.8
ABSORPTION
Caco-2 Permeability : -4.472
MDCK Permeability : 0.0000154161
Pgp-inhibitor : 0.014
Pgp-substrate : 0
HIA : 0.003
F20% : 0.123
F30% : 0.019
DISTRIBUTION
PPB : 0.966275
VD : 2.986
BBB Penetration : 0.924
Fu : 0.0211469
METABOLISM
CYP 1A2 inhibitor : 0.127
CYP 1A2 substrate : 0.596
CYP 2C19 inhibitor : 0.078
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.239
CYP 2C9 substrate : 0.901
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.339
CYP 3A4 inhibitor : 0.112
CYP 3A4 substrate : 0.353
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 3.912
Fsp : 0.867
MCE-18 : 36
NPscore : 2.497
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.086
DILI : 0.158
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.06
Skin Sensitization : 0.092
Carcinogencity : 0.151
Eye Corrosion : 0.022
Eye Irritation : 0.605
Respiratory Toxicity : 0.042
Bioconcentration Factor : 2.126
IGC50 : 3.541
LC50FM : 4.048
LC50DM : 3.991
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.004
NR-ER : 0.35
NR-ER-LBD : 0.388
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.002
SR-HSE : 0.07
SR-MMP : 0.311
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.967
t1/2 : 0.142
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