Canonical Smiles : Cc1Ccc(Cc2=C1Ccc2C)C(C)(C)O
Inchi Key : Twvjwdmozjxuid-Sddrhhmpsa-N
IUPAC : 2-[(3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-Octahydroazulen-5-Yl]Propan-2-Ol
Pubchem ID : 227829
Smiles : CC1CCC(C(C)(C)O)CC2=C1CCC2C
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 : -3.483
logP: 3.793
logD7.4 : 3.508
ABSORPTION
Caco-2 Permeability : -4.469
MDCK Permeability : 0.0000160032
Pgp-inhibitor : 0.187
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.061
F30% : 0.037
DISTRIBUTION
PPB : 0.967474
VD : 1.772
BBB Penetration : 0.736
Fu : 0.0214755
METABOLISM
CYP 1A2 inhibitor : 0.116
CYP 1A2 substrate : 0.546
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.853
CYP 2C9 inhibitor : 0.184
CYP 2C9 substrate : 0.694
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.77
CYP 3A4 inhibitor : 0.137
CYP 3A4 substrate : 0.435
|
|
MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 4.181
Fsp : 0.867
MCE-18 : 36
NPscore : 2.086
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 : 0.006
H-HT : 0.055
DILI : 0.335
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.266
Skin Sensitization : 0.032
Carcinogencity : 0.576
Eye Corrosion : 0.004
Eye Irritation : 0.213
Respiratory Toxicity : 0.122
Bioconcentration Factor : 1.938
IGC50 : 3.574
LC50FM : 4.297
LC50DM : 3.927
NR-AR : 0.052
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.007
NR-ER : 0.298
NR-ER-LBD : 0.422
NR-PPAR-gamma : 0.004
SR-ARE : 0.022
SR-ATAD5 : 0.003
SR-HSE : 0.042
SR-MMP : 0.185
SR-p53 : 0.005
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 : 7.744
t1/2 : 0.155
|