Canonical Smiles : CC1C=C(C(=O)C2(C1CC3C4(C2C(CC(C4CC(=O)O3)(C)C(=O)C5CC(=O)OC5)O)C)C)OC
Inchi Key : BIJFTRIMTHYJOV-QRWZCSJESA-N
IUPAC : (1S,2S,6S,7S,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Pubchem ID : 185611
Smiles : COC1=CC(C)C2CC3OC(=O)CC4C(C)(C(O)c5coc(O)c5)CC(O)C(C2(C)C1=O)C34C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 474.23
Volume : 472.609
Density : 1.003
nHA : 8
nHD : 3
nRot : 3
nRing : 5
Max Ring : 16
nHet: 8
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 10
TPSA : 126.43
logS : -4.21
logP: 1.819
logD7.4 : 1.528
ABSORPTION
Caco-2 Permeability : -5.142
MDCK Permeability : 0.0000173414
Pgp-inhibitor : 0.089
Pgp-substrate : 0.909
HIA : 0.813
F20% : 0.731
F30% : 0.982
DISTRIBUTION
PPB : 0.898301
VD : 1.583
BBB Penetration : 0.961
Fu : 0.104541
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.57
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.608
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.221
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.212
CYP 3A4 inhibitor : 0.423
CYP 3A4 substrate : 0.367
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 5.652
Fsp : 0.692
MCE-18 : 127.636
NPscore : 2.69
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.621
DILI : 0.039
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.739
FDAMDD : 0.945
Skin Sensitization : 0.048
Carcinogencity : 0.031
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.89
Bioconcentration Factor : 0.839
IGC50 : 4.356
LC50FM : 6.013
LC50DM : 6.766
NR-AR : 0.011
NR-AR-LBD: 0.01
NR-AhR : 0.004
NR-Aromatase : 0.009
NR-ER : 0.124
NR-ER-LBD : 0.269
NR-PPAR-gamma : 0.042
SR-ARE : 0.211
SR-ATAD5 : 0.041
SR-HSE : 0.017
SR-MMP : 0.829
SR-p53 : 0.047
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.846
t1/2 : 0.25
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