Canonical Smiles : CC(=O)C1(CC2CCC1(C2(C)C)C)O
Inchi Key : LJPHLAJBHFCHOY-UHFFFAOYSA-N
IUPAC : 1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethanone
Pubchem ID : 73083158
Smiles : CC(=O)C1(CC2CCC1(C2(C)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 213.939
Density : 0.917
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.111
Stereo Centers : 3
TPSA : 37.3
logS : -3
logP: 2.357
logD7.4 : 2.462
ABSORPTION
Caco-2 Permeability : -4.572
MDCK Permeability : 0.0000208837
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.005
F30% : 0.111
DISTRIBUTION
PPB : 0.841584
VD : 0.992
BBB Penetration : 0.928
Fu : 0.24242
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.681
CYP 2C19 inhibitor : 0.175
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.562
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.622
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.576
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MEDICINAL CHEMISTRY
QED : 0.697
SAscore : 4.602
Fsp : 0.917
MCE-18 : 44.348
NPscore : 1.835
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.353
DILI : 0.093
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.169
Skin Sensitization : 0.087
Carcinogencity : 0.577
Eye Corrosion : 0.903
Eye Irritation : 0.959
Respiratory Toxicity : 0.881
Bioconcentration Factor : 0.741
IGC50 : 2.363
LC50FM : 2.723
LC50DM : 3.735
NR-AR : 0.452
NR-AR-LBD: 0.038
NR-AhR : 0.02
NR-Aromatase : 0.643
NR-ER : 0.157
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.003
SR-ARE : 0.04
SR-ATAD5 : 0.018
SR-HSE : 0.027
SR-MMP : 0.515
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.156
t1/2 : 0.41
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