Canonical Smiles : CC1(C(CCC(O1)(C)C=C)O)C
Inchi Key : BCTBAGTXFYWYMW-SCZZXKLOSA-N
IUPAC : (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol
Pubchem ID : 6428574
Smiles : C=CC1(C)CCC(O)C(C)(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 187.904
Density : 0.905
nHA : 2
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 29.46
logS : -1.097
logP: 1.654
logD7.4 : 1.535
ABSORPTION
Caco-2 Permeability : -4.274
MDCK Permeability : 0.0000228029
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.009
F20% : 0.011
F30% : 0.085
DISTRIBUTION
PPB : 0.544377
VD : 1.33
BBB Penetration : 0.99
Fu : 0.437083
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.482
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.9
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.353
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.554
CYP 3A4 inhibitor : 0.105
CYP 3A4 substrate : 0.375
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MEDICINAL CHEMISTRY
QED : 0.609
SAscore : 3.978
Fsp : 0.8
MCE-18 : 25.556
NPscore : 3.295
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 : 0.011
H-HT : 0.264
DILI : 0.039
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.069
Skin Sensitization : 0.091
Carcinogencity : 0.176
Eye Corrosion : 0.029
Eye Irritation : 0.646
Respiratory Toxicity : 0.707
Bioconcentration Factor : 0.801
IGC50 : 1.989
LC50FM : 2.765
LC50DM : 3.669
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.014
NR-ER : 0.216
NR-ER-LBD : 0.569
NR-PPAR-gamma : 0.009
SR-ARE : 0.035
SR-ATAD5 : 0.005
SR-HSE : 0.075
SR-MMP : 0.579
SR-p53 : 0.015
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 : 8.967
t1/2 : 0.607
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