Canonical Smiles : Cc12C(C=Cc3(C1C(C45C3Ccc(C4)C(=C)C5)C(=O)O)Oc2=O)O
Inchi Key : Seeghkwobvvbtq-Nfmpgmcnsa-N
IUPAC : (1R,2R,5R,8R,9S,10R,11S,12S)-12-Hydroxy-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 : 92782
Smiles : C=C1CC23CC1CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.15
Volume : 327.803
Density : 1.007
nHA : 5
nHD : 2
nRot : 1
nRing : 5
Max Ring : 7
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 8
TPSA : 83.83
logS : -3.827
logP: 1.483
logD7.4 : 0.9
ABSORPTION
Caco-2 Permeability : -5.79
MDCK Permeability : 0.0000998585
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.581
F20% : 0.526
F30% : 0.35
DISTRIBUTION
PPB : 0.602618
VD : 0.424
BBB Penetration : 0.845
Fu : 0.417206
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.533
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.551
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.442
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.185
CYP 3A4 inhibitor : 0.145
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 6.531
Fsp : 0.684
MCE-18 : 120
NPscore : 3.499
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 : 0.018
H-HT : 0.528
DILI : 0.135
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.896
FDAMDD : 0.727
Skin Sensitization : 0.013
Carcinogencity : 0.468
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.186
IGC50 : 3.13
LC50FM : 3.753
LC50DM : 4.224
NR-AR : 0.001
NR-AR-LBD: 0.017
NR-AhR : 0.018
NR-Aromatase : 0.011
NR-ER : 0.064
NR-ER-LBD : 0.123
NR-PPAR-gamma : 0.705
SR-ARE : 0.088
SR-ATAD5 : 0.259
SR-HSE : 0.071
SR-MMP : 0.159
SR-p53 : 0.583
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 : 5.01
t1/2 : 0.099
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