Canonical Smiles : CC1(C(O1)CCC(C)(C=C)O)C
Inchi Key : SATQWIIUJKWZNO-UHFFFAOYSA-N
IUPAC : 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
Pubchem ID : 529304
Smiles : C=CC(C)(O)CCC1OC1(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 187.904
Density : 0.905
nHA : 2
nHD : 1
nRot : 4
nRing : 1
Max Ring : 3
nHet: 2
fChar : 0
nRig : 4
Flexibility : 1
Stereo Centers : 2
TPSA : 32.76
logS : -1.202
logP: 1.678
logD7.4 : 1.684
ABSORPTION
Caco-2 Permeability : -4.326
MDCK Permeability : 0.000024369
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.003
F30% : 0.006
DISTRIBUTION
PPB : 0.478817
VD : 1.504
BBB Penetration : 0.978
Fu : 0.522428
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.5
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.213
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.321
CYP 3A4 inhibitor : 0.161
CYP 3A4 substrate : 0.367
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 3.906
Fsp : 0.8
MCE-18 : 22.222
NPscore : 3.216
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.079
DILI : 0.041
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.045
Skin Sensitization : 0.154
Carcinogencity : 0.232
Eye Corrosion : 0.255
Eye Irritation : 0.889
Respiratory Toxicity : 0.149
Bioconcentration Factor : 1.104
IGC50 : 2.292
LC50FM : 2.965
LC50DM : 3.649
NR-AR : 0.007
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.018
NR-ER : 0.163
NR-ER-LBD : 0.421
NR-PPAR-gamma : 0.004
SR-ARE : 0.031
SR-ATAD5 : 0.006
SR-HSE : 0.012
SR-MMP : 0.425
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.118
t1/2 : 0.462
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