Canonical Smiles : CC(C)C1=CCC(C2CCC(C2C1)(C)O)(C)O
Inchi Key : FNMDHMSGEIODFP-UHFFFAOYSA-N
IUPAC : 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
Pubchem ID : 5316212
Smiles : CC(C)C1=CCC(C)(O)C2CCC(C)(O)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 265.827
Density : 0.896
nHA : 2
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 4
TPSA : 40.46
logS : -2.982
logP: 3.255
logD7.4 : 2.536
ABSORPTION
Caco-2 Permeability : -4.217
MDCK Permeability : 0.0000165665
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.915
F30% : 0.08
DISTRIBUTION
PPB : 0.874014
VD : 1.123
BBB Penetration : 0.707
Fu : 0.143902
METABOLISM
CYP 1A2 inhibitor : 0.072
CYP 1A2 substrate : 0.382
CYP 2C19 inhibitor : 0.041
CYP 2C19 substrate : 0.908
CYP 2C9 inhibitor : 0.07
CYP 2C9 substrate : 0.595
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.267
CYP 3A4 inhibitor : 0.088
CYP 3A4 substrate : 0.461
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MEDICINAL CHEMISTRY
QED : 0.69
SAscore : 4.466
Fsp : 0.867
MCE-18 : 41.143
NPscore : 2.742
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 : 0.007
H-HT : 0.094
DILI : 0.31
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.064
FDAMDD : 0.03
Skin Sensitization : 0.04
Carcinogencity : 0.819
Eye Corrosion : 0.003
Eye Irritation : 0.056
Respiratory Toxicity : 0.018
Bioconcentration Factor : 0.665
IGC50 : 2.071
LC50FM : 2.343
LC50DM : 3.952
NR-AR : 0.022
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.008
NR-ER : 0.173
NR-ER-LBD : 0.177
NR-PPAR-gamma : 0.004
SR-ARE : 0.039
SR-ATAD5 : 0.003
SR-HSE : 0.018
SR-MMP : 0.597
SR-p53 : 0.009
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 : 13.687
t1/2 : 0.3
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