Canonical Smiles : CC1C2CC(C3(C(O3)CCC(=CC2OC1=O)C)C)OC(=O)C
Inchi Key : FIERCWGNGPBXJU-CUMAYGAMSA-N
IUPAC : [(1S,3S,4S,6R,9Z,11S,14S)-4,9,14-trimethyl-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl] acetate
Pubchem ID : 101316780
Smiles : CC(=O)OC1CC2C(C=C(C)CCC3OC13C)OC(=O)C2C
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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 : -2.501
logP: 2.404
logD7.4 : 1.856
ABSORPTION
Caco-2 Permeability : -4.69
MDCK Permeability : 0.0000449561
Pgp-inhibitor : 0.587
Pgp-substrate : 0.002
HIA : 0.013
F20% : 0.006
F30% : 0.96
DISTRIBUTION
PPB : 0.608418
VD : 1.632
BBB Penetration : 0.52
Fu : 0.371325
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.124
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.789
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.094
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.276
CYP 3A4 inhibitor : 0.256
CYP 3A4 substrate : 0.323
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MEDICINAL CHEMISTRY
QED : 0.423
SAscore : 4.927
Fsp : 0.765
MCE-18 : 52
NPscore : 3.346
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 : 0.017
H-HT : 0.931
DILI : 0.788
AMES Toxicity : 0.08
Rat Oral Acute Toxicity : 0.114
FDAMDD : 0.202
Skin Sensitization : 0.067
Carcinogencity : 0.092
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.474
Bioconcentration Factor : 1.559
IGC50 : 3.552
LC50FM : 5.876
LC50DM : 6.349
NR-AR : 0.37
NR-AR-LBD: 0.487
NR-AhR : 0.006
NR-Aromatase : 0.008
NR-ER : 0.136
NR-ER-LBD : 0.745
NR-PPAR-gamma : 0.37
SR-ARE : 0.081
SR-ATAD5 : 0.027
SR-HSE : 0.136
SR-MMP : 0.249
SR-p53 : 0.709
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 : 7.143
t1/2 : 0.128
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