Canonical Smiles : CC(C)C1CCC(=CC1)C=O
Inchi Key : AEVLWICMAHGAMS-UHFFFAOYSA-N
IUPAC : 4-propan-2-ylcyclohexene-1-carbaldehyde
Pubchem ID : 89488
Smiles : CC(C)C1CC=C(C=O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 1
TPSA : 17.07
logS : -2.968
logP: 2.78
logD7.4 : 2.768
ABSORPTION
Caco-2 Permeability : -4.376
MDCK Permeability : 0.0000236152
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.003
F30% : 0.008
DISTRIBUTION
PPB : 0.785072
VD : 0.98
BBB Penetration : 0.984
Fu : 0.172544
METABOLISM
CYP 1A2 inhibitor : 0.381
CYP 1A2 substrate : 0.774
CYP 2C19 inhibitor : 0.267
CYP 2C19 substrate : 0.828
CYP 2C9 inhibitor : 0.198
CYP 2C9 substrate : 0.917
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.79
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.384
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MEDICINAL CHEMISTRY
QED : 0.556
SAscore : 3.621
Fsp : 0.7
MCE-18 : 14.824
NPscore : 2.362
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 : 0.025
H-HT : 0.346
DILI : 0.14
AMES Toxicity : 0.072
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.496
Skin Sensitization : 0.945
Carcinogencity : 0.788
Eye Corrosion : 0.978
Eye Irritation : 0.988
Respiratory Toxicity : 0.864
Bioconcentration Factor : 0.789
IGC50 : 3.317
LC50FM : 3.655
LC50DM : 4.237
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.108
NR-ER-LBD : 0.294
NR-PPAR-gamma : 0.003
SR-ARE : 0.035
SR-ATAD5 : 0.004
SR-HSE : 0.041
SR-MMP : 0.014
SR-p53 : 0.01
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 : 4.983
t1/2 : 0.52
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