Canonical Smiles : CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Inchi Key : IXORZMNAPKEEDV-OBDJNFEBSA-N
IUPAC : (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Pubchem ID : 6466
Smiles : CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.14
Volume : 336.593
Density : 1.028
nHA : 6
nHD : 3
nRot : 1
nRing : 5
Max Ring : 7
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 8
TPSA : 104.06
logS : -2.973
logP: 0.558
logD7.4 : 0.218
ABSORPTION
Caco-2 Permeability : -5.878
MDCK Permeability : 0.0000211715
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.629
F20% : 0.851
F30% : 0.018
DISTRIBUTION
PPB : 0.369225
VD : 0.303
BBB Penetration : 0.535
Fu : 0.543863
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.9
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.501
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.191
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.147
CYP 3A4 substrate : 0.037
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MEDICINAL CHEMISTRY
QED : 0.484
SAscore : 6.69
Fsp : 0.684
MCE-18 : 127.5
NPscore : 3.652
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.261
DILI : 0.122
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.893
FDAMDD : 0.372
Skin Sensitization : 0.008
Carcinogencity : 0.391
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.039
IGC50 : 2.303
LC50FM : 2.61
LC50DM : 3.895
NR-AR : 0.003
NR-AR-LBD: 0.078
NR-AhR : 0.015
NR-Aromatase : 0.075
NR-ER : 0.081
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.476
SR-ARE : 0.147
SR-ATAD5 : 0.485
SR-HSE : 0.057
SR-MMP : 0.145
SR-p53 : 0.851
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.843
t1/2 : 0.114
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