Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=C(C)CCC=C(C)C)O)O)O)O)O)O
Inchi Key : YZJBMONDZNACEV-BFDALBJMSA-N
IUPAC : (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Pubchem ID : 15612566
Smiles : CC(C)=CCCC(C)=CCOC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 462.25
Volume : 454.585
Density : 1.017
nHA : 10
nHD : 6
nRot : 9
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 14
Flexibility : 0.643
Stereo Centers : 10
TPSA : 158.3
logS : -2.185
logP: 0.655
logD7.4 : 1.492
ABSORPTION
Caco-2 Permeability : -5.345
MDCK Permeability : 0.000168865
Pgp-inhibitor : 0.863
Pgp-substrate : 0.805
HIA : 0.96
F20% : 0.342
F30% : 0.969
DISTRIBUTION
PPB : 0.59983
VD : 0.472
BBB Penetration : 0.22
Fu : 0.246522
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.128
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.206
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.014
|
|
MEDICINAL CHEMISTRY
QED : 0.243
SAscore : 4.637
Fsp : 0.818
MCE-18 : 45
NPscore : 2.255
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.075
DILI : 0.03
AMES Toxicity : 0.258
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.002
Skin Sensitization : 0.028
Carcinogencity : 0.115
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.021
Bioconcentration Factor : 0.915
IGC50 : 2.662
LC50FM : 3.277
LC50DM : 5.763
NR-AR : 0.114
NR-AR-LBD: 0.016
NR-AhR : 0.004
NR-Aromatase : 0.013
NR-ER : 0.257
NR-ER-LBD : 0.303
NR-PPAR-gamma : 0.009
SR-ARE : 0.095
SR-ATAD5 : 0.11
SR-HSE : 0.03
SR-MMP : 0.078
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.284
t1/2 : 0.235
|