Canonical Smiles : Cc1=Ccc2C(C1)C(Cc=C2C)C(C)C
Inchi Key : Usdoqccmrdnvah-Kkumjfaqsa-N
IUPAC : (1S,4Ar,8As)-4,7-Dimethyl-1-Propan-2-Yl-1,2,4A,5,8,8A-Hexahydronaphthalene
Pubchem ID : 10657
Smiles : CC1=CCC2C(C)=CCC(C(C)C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 245.61
Density : 0.831
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 3
TPSA : 0
logS : -6.208
logP: 5.999
logD7.4 : 4.696
ABSORPTION
Caco-2 Permeability : -4.392
MDCK Permeability : 0.0000119534
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.768
F30% : 0.922
DISTRIBUTION
PPB : 0.971833
VD : 5.633
BBB Penetration : 0.622
Fu : 0.0293719
METABOLISM
CYP 1A2 inhibitor : 0.359
CYP 1A2 substrate : 0.401
CYP 2C19 inhibitor : 0.294
CYP 2C19 substrate : 0.868
CYP 2C9 inhibitor : 0.568
CYP 2C9 substrate : 0.69
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.338
CYP 3A4 inhibitor : 0.36
CYP 3A4 substrate : 0.39
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MEDICINAL CHEMISTRY
QED : 0.548
SAscore : 3.978
Fsp : 0.733
MCE-18 : 29.538
NPscore : 2.495
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 : 0.027
H-HT : 0.299
DILI : 0.255
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.054
Skin Sensitization : 0.44
Carcinogencity : 0.613
Eye Corrosion : 0.112
Eye Irritation : 0.763
Respiratory Toxicity : 0.022
Bioconcentration Factor : 3.161
IGC50 : 3.263
LC50FM : 3.878
LC50DM : 6.125
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.178
NR-ER-LBD : 0.737
NR-PPAR-gamma : 0.003
SR-ARE : 0.024
SR-ATAD5 : 0.003
SR-HSE : 0.315
SR-MMP : 0.298
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 : 17.975
t1/2 : 0.06
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