Canonical Smiles : CC1CC(C23CC(=CCCC2C1(CO3)CCC(=CCO)CO)C)O
Inchi Key : JRXVBCYCCXXJHE-IXHPFPMNSA-N
IUPAC : (Z)-2-[2-[(1R,7R,8R,9R,11S)-11-hydroxy-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-3-en-8-yl]ethyl]but-2-ene-1,4-diol
Pubchem ID : 46902093
Smiles : CC1CC(C23CC(=CCCC2C1(CO3)CCC(=CCO)CO)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.23
Volume : 358.695
Density : 0.937
nHA : 4
nHD : 3
nRot : 5
nRing : 3
Max Ring : 7
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.312
Stereo Centers : 5
TPSA : 69.92
logS : -3.043
logP: 2.225
logD7.4 : 2.186
ABSORPTION
Caco-2 Permeability : -4.665
MDCK Permeability : 0.00000841499
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.027
F20% : 0.991
F30% : 0.986
DISTRIBUTION
PPB : 0.864135
VD : 1.347
BBB Penetration : 0.515
Fu : 0.0999176
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.108
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.252
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.087
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.221
CYP 3A4 substrate : 0.136
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MEDICINAL CHEMISTRY
QED : 0.675
SAscore : 5.845
Fsp : 0.8
MCE-18 : 51.111
NPscore : 3.292
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.626
DILI : 0.033
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.823
Skin Sensitization : 0.145
Carcinogencity : 0.859
Eye Corrosion : 0.003
Eye Irritation : 0.037
Respiratory Toxicity : 0.902
Bioconcentration Factor : 0.574
IGC50 : 2.811
LC50FM : 4.705
LC50DM : 5.083
NR-AR : 0.062
NR-AR-LBD: 0.012
NR-AhR : 0.008
NR-Aromatase : 0.812
NR-ER : 0.074
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.038
SR-ARE : 0.281
SR-ATAD5 : 0.012
SR-HSE : 0.661
SR-MMP : 0.653
SR-p53 : 0.349
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.237
t1/2 : 0.684
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