Canonical Smiles : CC1=C(C(CCC1)(C)C)C=O
Inchi Key : MOQGCGNUWBPGTQ-UHFFFAOYSA-N
IUPAC : 2,6,6-trimethylcyclohexene-1-carbaldehyde
Pubchem ID : 9895
Smiles : CC1=C(C(CCC1)(C)C)C=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 17.07
logS : -3.365
logP: 3.239
logD7.4 : 3.022
ABSORPTION
Caco-2 Permeability : -4.508
MDCK Permeability : 0.0000236628
Pgp-inhibitor : 0.009
Pgp-substrate : 0.002
HIA : 0.007
F20% : 0.03
F30% : 0.004
DISTRIBUTION
PPB : 0.824732
VD : 1.63
BBB Penetration : 0.665
Fu : 0.271566
METABOLISM
CYP 1A2 inhibitor : 0.575
CYP 1A2 substrate : 0.927
CYP 2C19 inhibitor : 0.514
CYP 2C19 substrate : 0.898
CYP 2C9 inhibitor : 0.085
CYP 2C9 substrate : 0.898
CYP 2D6 inhibitor : 0.22
CYP 2D6 substrate : 0.855
CYP 3A4 inhibitor : 0.033
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.528
SAscore : 2.877
Fsp : 0.7
MCE-18 : 11.765
NPscore : 2.226
Lipinski Rule : Accepted
Pfizer Rule : Rejected
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 : 0.032
DILI : 0.102
AMES Toxicity : 0.253
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.202
Skin Sensitization : 0.289
Carcinogencity : 0.486
Eye Corrosion : 0.966
Eye Irritation : 0.98
Respiratory Toxicity : 0.958
Bioconcentration Factor : 0.884
IGC50 : 3.223
LC50FM : 3.802
LC50DM : 4.64
NR-AR : 0.042
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.118
NR-ER : 0.127
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.216
SR-ARE : 0.031
SR-ATAD5 : 0.005
SR-HSE : 0.019
SR-MMP : 0.016
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.314
t1/2 : 0.439
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