|
Details of : p-Mentha-3,8-diene
Canonical Smiles : CC1CCC(=CC1)C(=C)C
Inchi Key : AJSJXSBFZDIRIS-UHFFFAOYSA-N
IUPAC : 4-methyl-1-prop-1-en-2-ylcyclohexene
Pubchem ID : 521851
Smiles : C=C(C)C1=CCC(C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 167.687
Density : 0.812
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 0
logS : -4.05
logP: 3.939
logD7.4 : 3.643
ABSORPTION
Caco-2 Permeability : -4.381
MDCK Permeability : 0.0000119621
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.003
F20% : 0.003
F30% : 0.004
DISTRIBUTION
PPB : 0.810856
VD : 2.229
BBB Penetration : 0.876
Fu : 0.303679
METABOLISM
CYP 1A2 inhibitor : 0.91
CYP 1A2 substrate : 0.825
CYP 2C19 inhibitor : 0.466
CYP 2C19 substrate : 0.527
CYP 2C9 inhibitor : 0.323
CYP 2C9 substrate : 0.44
CYP 2D6 inhibitor : 0.065
CYP 2D6 substrate : 0.481
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.255
|
|
MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 3.575
Fsp : 0.6
MCE-18 : 15
NPscore : 2.163
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.683
DILI : 0.023
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.326
Skin Sensitization : 0.96
Carcinogencity : 0.47
Eye Corrosion : 0.973
Eye Irritation : 0.982
Respiratory Toxicity : 0.551
Bioconcentration Factor : 2.194
IGC50 : 2.688
LC50FM : 3.511
LC50DM : 3.786
NR-AR : 0.038
NR-AR-LBD: 0.005
NR-AhR : 0.022
NR-Aromatase : 0.014
NR-ER : 0.101
NR-ER-LBD : 0.185
NR-PPAR-gamma : 0.003
SR-ARE : 0.084
SR-ATAD5 : 0.008
SR-HSE : 0.303
SR-MMP : 0.036
SR-p53 : 0.015
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 : 11.156
t1/2 : 0.46
|
|