Canonical Smiles : Cc1=Ccc2(Ccc(C2(Cc1)O)C(C)C)C
Inchi Key : Xzyqcfabzdvopn-Ilxrztdvsa-N
IUPAC : (3R,3As,8Ar)-6,8A-Dimethyl-3-Propan-2-Yl-1,2,3,4,5,8-Hexahydroazulen-3A-Ol
Pubchem ID : 442347
Smiles : CC1=CCC2(C)CCC(C(C)C)C2(O)CC1
Click here to download sdf file
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 : -4.302
logP: 4.419
logD7.4 : 3.679
ABSORPTION
Caco-2 Permeability : -4.303
MDCK Permeability : 0.0000150396
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.004
F20% : 0.733
F30% : 0.536
DISTRIBUTION
PPB : 0.967134
VD : 2.003
BBB Penetration : 0.534
Fu : 0.0378659
METABOLISM
CYP 1A2 inhibitor : 0.211
CYP 1A2 substrate : 0.409
CYP 2C19 inhibitor : 0.217
CYP 2C19 substrate : 0.914
CYP 2C9 inhibitor : 0.268
CYP 2C9 substrate : 0.546
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.286
CYP 3A4 inhibitor : 0.167
CYP 3A4 substrate : 0.513
|
|
MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 4.102
Fsp : 0.867
MCE-18 : 38.571
NPscore : 3.195
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 : 0.036
H-HT : 0.196
DILI : 0.039
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.03
Skin Sensitization : 0.438
Carcinogencity : 0.394
Eye Corrosion : 0.008
Eye Irritation : 0.2
Respiratory Toxicity : 0.154
Bioconcentration Factor : 2.164
IGC50 : 3.13
LC50FM : 3.187
LC50DM : 5.577
NR-AR : 0.022
NR-AR-LBD: 0.005
NR-AhR : 0.005
NR-Aromatase : 0.103
NR-ER : 0.085
NR-ER-LBD : 0.066
NR-PPAR-gamma : 0.006
SR-ARE : 0.045
SR-ATAD5 : 0.005
SR-HSE : 0.248
SR-MMP : 0.588
SR-p53 : 0.018
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 : 17.688
t1/2 : 0.089
|