Canonical Smiles : CC1(C2CCC(C2)(C1O)C)C
Inchi Key : IAIHUHQCLTYTSF-MRTMQBJTSA-N
IUPAC : (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
Pubchem ID : 439711
Smiles : CC1(C2CCC(C2)(C1O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 173.194
Density : 0.89
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -2.157
logP: 2.746
logD7.4 : 2.533
ABSORPTION
Caco-2 Permeability : -4.538
MDCK Permeability : 0.0000268977
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.025
F30% : 0.006
DISTRIBUTION
PPB : 0.672337
VD : 0.91
BBB Penetration : 0.829
Fu : 0.421295
METABOLISM
CYP 1A2 inhibitor : 0.175
CYP 1A2 substrate : 0.451
CYP 2C19 inhibitor : 0.097
CYP 2C19 substrate : 0.87
CYP 2C9 inhibitor : 0.196
CYP 2C9 substrate : 0.542
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.721
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.199
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 4.639
Fsp : 1
MCE-18 : 37.8
NPscore : 2.679
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 : 0.016
H-HT : 0.072
DILI : 0.031
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.447
FDAMDD : 0.776
Skin Sensitization : 0.39
Carcinogencity : 0.024
Eye Corrosion : 0.562
Eye Irritation : 0.768
Respiratory Toxicity : 0.947
Bioconcentration Factor : 1.749
IGC50 : 3.85
LC50FM : 4.346
LC50DM : 5.547
NR-AR : 0.009
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.014
NR-ER : 0.168
NR-ER-LBD : 0.057
NR-PPAR-gamma : 0.006
SR-ARE : 0.02
SR-ATAD5 : 0.004
SR-HSE : 0.01
SR-MMP : 0.283
SR-p53 : 0.003
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 : 9.561
t1/2 : 0.269
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