Canonical Smiles : CC(=C1CCC2(CCCC(C2C1)(C)O)C)C
Inchi Key : STRABSCAWZINIF-FGRDXJNISA-N
IUPAC : (1S,4aS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
Pubchem ID : 6432454
Smiles : CC(C)=C1CCC2(C)CCCC(C)(O)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -3.802
logP: 4.319
logD7.4 : 3.545
ABSORPTION
Caco-2 Permeability : -4.544
MDCK Permeability : 0.0000158707
Pgp-inhibitor : 0.128
Pgp-substrate : 0
HIA : 0.005
F20% : 0.871
F30% : 0.173
DISTRIBUTION
PPB : 0.960768
VD : 2.613
BBB Penetration : 0.447
Fu : 0.0348318
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.373
CYP 2C19 inhibitor : 0.159
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.142
CYP 2C9 substrate : 0.419
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.214
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.244
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MEDICINAL CHEMISTRY
QED : 0.613
SAscore : 4.187
Fsp : 0.867
MCE-18 : 39.643
NPscore : 3.034
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 : 0.017
H-HT : 0.095
DILI : 0.039
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.026
Skin Sensitization : 0.12
Carcinogencity : 0.143
Eye Corrosion : 0.01
Eye Irritation : 0.629
Respiratory Toxicity : 0.071
Bioconcentration Factor : 2.354
IGC50 : 3.816
LC50FM : 4.597
LC50DM : 4.497
NR-AR : 0.009
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.012
NR-ER : 0.22
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.007
SR-ARE : 0.035
SR-ATAD5 : 0.003
SR-HSE : 0.072
SR-MMP : 0.116
SR-p53 : 0.002
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 : 15.762
t1/2 : 0.218
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