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Details of : Dihydroachillene
Canonical Smiles : Cc(C)Cc(=C(C)C)C=C
Inchi Key : Shaproxlzfapjp-Uhfffaoysa-N
IUPAC : 5-Methyl-3-Propan-2-Ylidenehex-1-Ene
Pubchem ID : 91262667
Smiles : C=CC(CC(C)C)=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.14
Volume : 176.243
Density : 0.784
nHA : 0
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 0
TPSA : 0
logS : -4.224
logP: 4.177
logD7.4 : 4.361
ABSORPTION
Caco-2 Permeability : -4.272
MDCK Permeability : 0.0000175525
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.005
F20% : 0.02
F30% : 0.049
DISTRIBUTION
PPB : 0.7728
VD : 2.61
BBB Penetration : 0.793
Fu : 0.225057
METABOLISM
CYP 1A2 inhibitor : 0.562
CYP 1A2 substrate : 0.36
CYP 2C19 inhibitor : 0.202
CYP 2C19 substrate : 0.932
CYP 2C9 inhibitor : 0.172
CYP 2C9 substrate : 0.622
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.568
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.495
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MEDICINAL CHEMISTRY
QED : 0.523
SAscore : 3.171
Fsp : 0.6
MCE-18 : 0
NPscore : 1.285
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.065
DILI : 0.536
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.231
Skin Sensitization : 0.862
Carcinogencity : 0.668
Eye Corrosion : 0.979
Eye Irritation : 0.987
Respiratory Toxicity : 0.934
Bioconcentration Factor : 2.318
IGC50 : 3.793
LC50FM : 4.677
LC50DM : 4.314
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.011
NR-ER : 0.09
NR-ER-LBD : 0.135
NR-PPAR-gamma : 0.195
SR-ARE : 0.029
SR-ATAD5 : 0.008
SR-HSE : 0.669
SR-MMP : 0.031
SR-p53 : 0.247
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.857
t1/2 : 0.683
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