Canonical Smiles : Cc1C2Cc(C(=Cccc3(C(C2Oc1=O)O3)C)C)Oc(=O)C
Inchi Key : Xhkgvbphnovopd-Vpduweousa-N
IUPAC : [(1S,2R,4R,7Z,9S,11S,12S)-4,8,12-Trimethyl-13-Oxo-3,14-Dioxatricyclo[9.3.0.02,4]Tetradec-7-En-9-Yl] Acetate
Pubchem ID : 101316781
Smiles : CC(=O)OC1CC2C(C)C(=O)OC2C2OC2(C)CCC=C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.16
Volume : 312.961
Density : 0.985
nHA : 5
nHD : 0
nRot : 2
nRing : 3
Max Ring : 14
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 6
TPSA : 65.13
logS : -2.73
logP: 2.852
logD7.4 : 1.992
ABSORPTION
Caco-2 Permeability : -4.687
MDCK Permeability : 0.0000430243
Pgp-inhibitor : 0.205
Pgp-substrate : 0.005
HIA : 0.056
F20% : 0.007
F30% : 0.943
DISTRIBUTION
PPB : 0.685963
VD : 1.693
BBB Penetration : 0.576
Fu : 0.326619
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.208
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.753
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.076
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.254
CYP 3A4 inhibitor : 0.395
CYP 3A4 substrate : 0.312
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MEDICINAL CHEMISTRY
QED : 0.423
SAscore : 4.974
Fsp : 0.765
MCE-18 : 52
NPscore : 3.395
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 : 0.895
DILI : 0.722
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.363
FDAMDD : 0.084
Skin Sensitization : 0.149
Carcinogencity : 0.149
Eye Corrosion : 0.004
Eye Irritation : 0.022
Respiratory Toxicity : 0.278
Bioconcentration Factor : 1.434
IGC50 : 3.583
LC50FM : 5.403
LC50DM : 6.081
NR-AR : 0.296
NR-AR-LBD: 0.385
NR-AhR : 0.003
NR-Aromatase : 0.012
NR-ER : 0.099
NR-ER-LBD : 0.817
NR-PPAR-gamma : 0.031
SR-ARE : 0.078
SR-ATAD5 : 0.179
SR-HSE : 0.069
SR-MMP : 0.134
SR-p53 : 0.679
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.845
t1/2 : 0.118
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