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Details of : Silveterpinolene
Canonical Smiles : CC1=CC(=C(C)C)CCC1
Inchi Key : BXZMJUJBUSHRMV-UHFFFAOYSA-N
IUPAC : 1-methyl-3-propan-2-ylidenecyclohexene
Pubchem ID : 524200
Smiles : CC1=CC(=C(C)C)CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 167.687
Density : 0.812
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -3.305
logP: 3.201
logD7.4 : 2.928
ABSORPTION
Caco-2 Permeability : -4.463
MDCK Permeability : 0.0000143961
Pgp-inhibitor : 0.456
Pgp-substrate : 0.031
HIA : 0.007
F20% : 0.771
F30% : 0.248
DISTRIBUTION
PPB : 0.910043
VD : 3.53
BBB Penetration : 0.306
Fu : 0.152462
METABOLISM
CYP 1A2 inhibitor : 0.85
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.442
CYP 2C19 substrate : 0.917
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.715
CYP 2D6 inhibitor : 0.716
CYP 2D6 substrate : 0.885
CYP 3A4 inhibitor : 0.03
CYP 3A4 substrate : 0.575
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MEDICINAL CHEMISTRY
QED : 0.478
SAscore : 3.139
Fsp : 0.6
MCE-18 : 8.25
NPscore : 1.541
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 : 0.019
H-HT : 0.19
DILI : 0.062
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.046
FDAMDD : 0.471
Skin Sensitization : 0.928
Carcinogencity : 0.596
Eye Corrosion : 0.937
Eye Irritation : 0.982
Respiratory Toxicity : 0.58
Bioconcentration Factor : 1.649
IGC50 : 2.714
LC50FM : 3.836
LC50DM : 3.715
NR-AR : 0.016
NR-AR-LBD: 0.006
NR-AhR : 0.013
NR-Aromatase : 0.012
NR-ER : 0.101
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.015
SR-ARE : 0.03
SR-ATAD5 : 0.007
SR-HSE : 0.084
SR-MMP : 0.008
SR-p53 : 0.028
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 : 4.676
t1/2 : 0.842
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