|
Details of : b-Phellandrene
Canonical Smiles : CC(C)C1CCC(=C)C=C1
Inchi Key : LFJQCDVYDGGFCH-UHFFFAOYSA-N
IUPAC : 3-methylidene-6-propan-2-ylcyclohexene
Pubchem ID : 11142
Smiles : CC(C)C1CCC(=C)C=C1
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 : -4.209
logP: 3.685
logD7.4 : 3.539
ABSORPTION
Caco-2 Permeability : -4.382
MDCK Permeability : 0.0000284568
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.895743
VD : 2.149
BBB Penetration : 0.969
Fu : 0.084733
METABOLISM
CYP 1A2 inhibitor : 0.409
CYP 1A2 substrate : 0.38
CYP 2C19 inhibitor : 0.142
CYP 2C19 substrate : 0.866
CYP 2C9 inhibitor : 0.211
CYP 2C9 substrate : 0.347
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.653
CYP 3A4 inhibitor : 0.166
CYP 3A4 substrate : 0.567
|
|
MEDICINAL CHEMISTRY
QED : 0.519
SAscore : 3.826
Fsp : 0.6
MCE-18 : 14.25
NPscore : 3.438
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 : 0.269
DILI : 0.192
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.83
Skin Sensitization : 0.93
Carcinogencity : 0.874
Eye Corrosion : 0.3
Eye Irritation : 0.906
Respiratory Toxicity : 0.911
Bioconcentration Factor : 2.154
IGC50 : 4.09
LC50FM : 4.242
LC50DM : 4.328
NR-AR : 0.011
NR-AR-LBD: 0.005
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.087
NR-ER-LBD : 0.334
NR-PPAR-gamma : 0.008
SR-ARE : 0.678
SR-ATAD5 : 0.005
SR-HSE : 0.878
SR-MMP : 0.031
SR-p53 : 0.016
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 : 11.289
t1/2 : 0.479
|
|