Canonical Smiles : CCCC(=O)OC(C)(CCC=C(C)C)C=C
Inchi Key : FHLGUOHLUFIAAA-UHFFFAOYSA-N
IUPAC : 3,7-dimethylocta-1,6-dien-3-yl butanoate
Pubchem ID : 62321
Smiles : C=CC(C)(CCC=C(C)C)OC(=O)CCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.18
Volume : 260.371
Density : 0.861
nHA : 2
nHD : 0
nRot : 8
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 2.667
Stereo Centers : 1
TPSA : 26.3
logS : -4.397
logP: 4.223
logD7.4 : 3.989
ABSORPTION
Caco-2 Permeability : -4.464
MDCK Permeability : 0.0000247824
Pgp-inhibitor : 0.897
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.099
F30% : 0.062
DISTRIBUTION
PPB : 0.906477
VD : 1.625
BBB Penetration : 0.419
Fu : 0.108713
METABOLISM
CYP 1A2 inhibitor : 0.499
CYP 1A2 substrate : 0.181
CYP 2C19 inhibitor : 0.495
CYP 2C19 substrate : 0.877
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.6
CYP 2D6 inhibitor : 0.13
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.698
CYP 3A4 substrate : 0.3
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MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 3.305
Fsp : 0.643
MCE-18 : 5
NPscore : 1.963
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.507
DILI : 0.043
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.019
Skin Sensitization : 0.91
Carcinogencity : 0.171
Eye Corrosion : 0.838
Eye Irritation : 0.889
Respiratory Toxicity : 0.147
Bioconcentration Factor : 1.411
IGC50 : 2.993
LC50FM : 4.198
LC50DM : 5.609
NR-AR : 0.015
NR-AR-LBD: 0.005
NR-AhR : 0.004
NR-Aromatase : 0.021
NR-ER : 0.11
NR-ER-LBD : 0.585
NR-PPAR-gamma : 0.022
SR-ARE : 0.035
SR-ATAD5 : 0.006
SR-HSE : 0.407
SR-MMP : 0.147
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.589
t1/2 : 0.487
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