Canonical Smiles : CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
Inchi Key : SSHDNSCEQSPWIM-FVTWEACWSA-N
IUPAC : (1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
Pubchem ID : 90479675
Smiles : CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.32
Volume : 503.349
Density : 0.93
nHA : 4
nHD : 1
nRot : 0
nRing : 6
Max Ring : 23
nHet: 4
fChar : 0
nRig : 31
Flexibility : 0
Stereo Centers : 10
TPSA : 63.6
logS : -5.417
logP: 4.947
logD7.4 : 5.008
ABSORPTION
Caco-2 Permeability : -5.11
MDCK Permeability : 0.0000180034
Pgp-inhibitor : 0.996
Pgp-substrate : 0
HIA : 0.011
F20% : 0.129
F30% : 0.871
DISTRIBUTION
PPB : 0.960033
VD : 1.143
BBB Penetration : 0.315
Fu : 0.0415257
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.416
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.183
CYP 2C9 substrate : 0.122
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.288
CYP 3A4 inhibitor : 0.599
CYP 3A4 substrate : 0.679
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MEDICINAL CHEMISTRY
QED : 0.452
SAscore : 5.841
Fsp : 0.867
MCE-18 : 117.857
NPscore : 3.307
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.171
DILI : 0.016
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.162
FDAMDD : 0.852
Skin Sensitization : 0.017
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.226
Respiratory Toxicity : 0.973
Bioconcentration Factor : 2.937
IGC50 : 5.403
LC50FM : 6.619
LC50DM : 6.597
NR-AR : 0.023
NR-AR-LBD: 0.58
NR-AhR : 0
NR-Aromatase : 0.837
NR-ER : 0.115
NR-ER-LBD : 0.785
NR-PPAR-gamma : 0.971
SR-ARE : 0.516
SR-ATAD5 : 0.037
SR-HSE : 0.124
SR-MMP : 0.937
SR-p53 : 0.144
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.659
t1/2 : 0.023
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