Canonical Smiles : CC1CCC(CC2=C1CCC2C)C(=C)CO
Inchi Key : COHOXEXELWDLPE-UHFFFAOYSA-N
IUPAC : 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)prop-2-en-1-ol
Pubchem ID : 604966
Smiles : C=C(CO)C1CCC(C)C2=C(C1)C(C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 2
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 3
TPSA : 20.23
logS : -3.89
logP: 3.553
logD7.4 : 3.43
ABSORPTION
Caco-2 Permeability : -4.505
MDCK Permeability : 0.0000129222
Pgp-inhibitor : 0.066
Pgp-substrate : 0
HIA : 0.003
F20% : 0.254
F30% : 0.05
DISTRIBUTION
PPB : 0.918554
VD : 1.568
BBB Penetration : 0.963
Fu : 0.0332735
METABOLISM
CYP 1A2 inhibitor : 0.22
CYP 1A2 substrate : 0.388
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.443
CYP 2C9 inhibitor : 0.037
CYP 2C9 substrate : 0.201
CYP 2D6 inhibitor : 0.041
CYP 2D6 substrate : 0.893
CYP 3A4 inhibitor : 0.19
CYP 3A4 substrate : 0.493
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MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 4.425
Fsp : 0.733
MCE-18 : 31.385
NPscore : 2.313
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.076
DILI : 0.356
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.426
Skin Sensitization : 0.06
Carcinogencity : 0.905
Eye Corrosion : 0.004
Eye Irritation : 0.298
Respiratory Toxicity : 0.828
Bioconcentration Factor : 1.903
IGC50 : 3.666
LC50FM : 5.22
LC50DM : 4.602
NR-AR : 0.445
NR-AR-LBD: 0.006
NR-AhR : 0.004
NR-Aromatase : 0.013
NR-ER : 0.239
NR-ER-LBD : 0.503
NR-PPAR-gamma : 0.004
SR-ARE : 0.039
SR-ATAD5 : 0.008
SR-HSE : 0.049
SR-MMP : 0.074
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.636
t1/2 : 0.191
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