Canonical Smiles : CC1(C2C1C3(C(=CCCC3(C)O)CC2)C)C
Inchi Key : KNXZVLCOUSPZJD-JNZNFYPTSA-N
IUPAC : (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol
Pubchem ID : 6324867
Smiles : CC1(C2C1C3(C(=CCCC3(C)O)CC2)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 248.481
Density : 0.886
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 11
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 4
TPSA : 20.23
logS : -3.615
logP: 3.887
logD7.4 : 3.556
ABSORPTION
Caco-2 Permeability : -4.477
MDCK Permeability : 0.0000182776
Pgp-inhibitor : 0.02
Pgp-substrate : 0
HIA : 0.004
F20% : 0.058
F30% : 0.009
DISTRIBUTION
PPB : 0.88523
VD : 1.046
BBB Penetration : 0.791
Fu : 0.137962
METABOLISM
CYP 1A2 inhibitor : 0.113
CYP 1A2 substrate : 0.464
CYP 2C19 inhibitor : 0.335
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.34
CYP 2C9 substrate : 0.783
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.533
CYP 3A4 inhibitor : 0.279
CYP 3A4 substrate : 0.432
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MEDICINAL CHEMISTRY
QED : 0.619
SAscore : 4.517
Fsp : 0.867
MCE-18 : 55.5
NPscore : 2.954
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 : 0.005
H-HT : 0.196
DILI : 0.035
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.127
FDAMDD : 0.498
Skin Sensitization : 0.043
Carcinogencity : 0.495
Eye Corrosion : 0.006
Eye Irritation : 0.042
Respiratory Toxicity : 0.94
Bioconcentration Factor : 2.38
IGC50 : 3.31
LC50FM : 4.174
LC50DM : 4.981
NR-AR : 0.007
NR-AR-LBD: 0.005
NR-AhR : 0.003
NR-Aromatase : 0.84
NR-ER : 0.12
NR-ER-LBD : 0.407
NR-PPAR-gamma : 0.01
SR-ARE : 0.112
SR-ATAD5 : 0.011
SR-HSE : 0.438
SR-MMP : 0.909
SR-p53 : 0.14
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 : 12.55
t1/2 : 0.059
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