Canonical Smiles : CC1(C2CC=C(C1C2)C=O)C
Inchi Key : KMRMUZKLFIEVAO-UHFFFAOYSA-N
IUPAC : 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Pubchem ID : 61130
Smiles : CC1(C2CC=C(C1C2)C=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 167.921
Density : 0.894
nHA : 1
nHD : 0
nRot : 1
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.111
Stereo Centers : 2
TPSA : 17.07
logS : -3.521
logP: 2.544
logD7.4 : 2.727
ABSORPTION
Caco-2 Permeability : -4.47
MDCK Permeability : 0.000037477
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.019
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.606393
VD : 1.248
BBB Penetration : 0.993
Fu : 0.309357
METABOLISM
CYP 1A2 inhibitor : 0.105
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.132
CYP 2C19 substrate : 0.82
CYP 2C9 inhibitor : 0.091
CYP 2C9 substrate : 0.86
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.657
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.294
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MEDICINAL CHEMISTRY
QED : 0.523
SAscore : 4.552
Fsp : 0.7
MCE-18 : 31.059
NPscore : 2.532
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.495
DILI : 0.039
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.938
Skin Sensitization : 0.89
Carcinogencity : 0.244
Eye Corrosion : 0.98
Eye Irritation : 0.99
Respiratory Toxicity : 0.978
Bioconcentration Factor : 1.623
IGC50 : 4.303
LC50FM : 5.281
LC50DM : 5.298
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.01
NR-ER : 0.108
NR-ER-LBD : 0.476
NR-PPAR-gamma : 0.009
SR-ARE : 0.026
SR-ATAD5 : 0.004
SR-HSE : 0.033
SR-MMP : 0.653
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.299
t1/2 : 0.307
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