Canonical Smiles : CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)O
Inchi Key : FJHVIRYYVWNHSM-FOSMHHDRSA-N
IUPAC : (1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Pubchem ID : 441797
Smiles : CC1CC(=O)C(=O)C2(C)C1CC1OC(=O)C(O)C3C(C)C(O)C4(O)OCC13C42
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 394.16
Volume : 374.106
Density : 1.054
nHA : 8
nHD : 3
nRot : 0
nRing : 5
Max Ring : 0
nHet: 8
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 11
TPSA : 130.36
logS : -3.478
logP: 0.358
logD7.4 : 0.694
ABSORPTION
Caco-2 Permeability : -5.239
MDCK Permeability : 0.0000837413
Pgp-inhibitor : 0.925
Pgp-substrate : 0.63
HIA : 0.539
F20% : 0.048
F30% : 0.901
DISTRIBUTION
PPB : 0.550176
VD : 0.612
BBB Penetration : 0.94
Fu : 0.54423
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.909
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.642
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.088
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.163
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.178
|
|
MEDICINAL CHEMISTRY
QED : 0.368
SAscore : 6.632
Fsp : 0.85
MCE-18 : 131.486
NPscore : 3.435
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.218
DILI : 0.368
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.346
FDAMDD : 0.215
Skin Sensitization : 0.03
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.51
Bioconcentration Factor : 0.71
IGC50 : 3.595
LC50FM : 4.147
LC50DM : 5.474
NR-AR : 0.008
NR-AR-LBD: 0.03
NR-AhR : 0.006
NR-Aromatase : 0.04
NR-ER : 0.078
NR-ER-LBD : 0.568
NR-PPAR-gamma : 0.035
SR-ARE : 0.436
SR-ATAD5 : 0.308
SR-HSE : 0.017
SR-MMP : 0.516
SR-p53 : 0.855
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.038
t1/2 : 0.098
|