Canonical Smiles : CC12CCC3C4(C(CC(C5(C4C(C(C3(C1=CCC2C6=COC=C6)C)O)OC5)C)O)O)C
Inchi Key : ISOLELCWKGNNOX-UHFFFAOYSA-N
IUPAC : 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-ene-11,16,18-triol
Pubchem ID : 185729
Smiles : CC12CCC3C4(C(CC(C5(C4C(C(C3(C1=CCC2C6=COC=C6)C)O)OC5)C)O)O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.26
Volume : 442.955
Density : 0.967
nHA : 5
nHD : 3
nRot : 1
nRing : 6
Max Ring : 18
nHet: 5
fChar : 0
nRig : 28
Flexibility : 0.036
Stereo Centers : 11
TPSA : 83.06
logS : -3.903
logP: 2.762
logD7.4 : 3.316
ABSORPTION
Caco-2 Permeability : -4.86
MDCK Permeability : 0.0000755298
Pgp-inhibitor : 0.108
Pgp-substrate : 0.032
HIA : 0.249
F20% : 0.25
F30% : 0.535
DISTRIBUTION
PPB : 0.926736
VD : 1.807
BBB Penetration : 0.977
Fu : 0.105498
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.297
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.702
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.09
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.307
CYP 3A4 inhibitor : 0.168
CYP 3A4 substrate : 0.303
|
|
MEDICINAL CHEMISTRY
QED : 0.595
SAscore : 5.403
Fsp : 0.769
MCE-18 : 144.13
NPscore : 3.665
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 : 0.004
H-HT : 0.197
DILI : 0.016
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.903
FDAMDD : 0.938
Skin Sensitization : 0.023
Carcinogencity : 0.124
Eye Corrosion : 0.003
Eye Irritation : 0.029
Respiratory Toxicity : 0.977
Bioconcentration Factor : 2.662
IGC50 : 5.091
LC50FM : 6.88
LC50DM : 6.614
NR-AR : 0.016
NR-AR-LBD: 0.008
NR-AhR : 0.001
NR-Aromatase : 0.847
NR-ER : 0.155
NR-ER-LBD : 0.239
NR-PPAR-gamma : 0.595
SR-ARE : 0.481
SR-ATAD5 : 0.033
SR-HSE : 0.108
SR-MMP : 0.927
SR-p53 : 0.104
Acute/Aquatic Toxicity Rule : 3
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 : 10.601
t1/2 : 0.029
|