Canonical Smiles : CC1(CCC(O1)C(C)(C)O)C=C
Inchi Key : BRHDDEIRQPDPMG-WCBMZHEXSA-N
IUPAC : 2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Pubchem ID : 6432254
Smiles : C=CC1(C)CCC(C(C)(C)O)O1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 187.904
Density : 0.905
nHA : 2
nHD : 1
nRot : 2
nRing : 1
Max Ring : 5
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 2
TPSA : 29.46
logS : -0.777
logP: 1.757
logD7.4 : 1.341
ABSORPTION
Caco-2 Permeability : -4.253
MDCK Permeability : 0.0000267204
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.004
F30% : 0.005
DISTRIBUTION
PPB : 0.609248
VD : 1.437
BBB Penetration : 0.966
Fu : 0.420072
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.601
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.885
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.224
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.385
CYP 3A4 inhibitor : 0.095
CYP 3A4 substrate : 0.347
|
|
MEDICINAL CHEMISTRY
QED : 0.641
SAscore : 4.037
Fsp : 0.8
MCE-18 : 24.444
NPscore : 3.614
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 : 0.012
H-HT : 0.056
DILI : 0.03
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.037
Skin Sensitization : 0.175
Carcinogencity : 0.131
Eye Corrosion : 0.155
Eye Irritation : 0.906
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.944
IGC50 : 2.348
LC50FM : 2.722
LC50DM : 3.425
NR-AR : 0.005
NR-AR-LBD: 0.004
NR-AhR : 0.004
NR-Aromatase : 0.019
NR-ER : 0.096
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.005
SR-ARE : 0.027
SR-ATAD5 : 0.006
SR-HSE : 0.015
SR-MMP : 0.17
SR-p53 : 0.041
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.418
t1/2 : 0.625
|