Canonical Smiles : Cc1Cccccccc2=C(C(=Cc(=C2)O)Oc)C(=O)O1
Inchi Key : Okwrdlqbkaojnc-Lbprgkrzsa-N
IUPAC : (4S)-14-Hydroxy-16-Methoxy-4-Methyl-3-Oxabicyclo[10.4.0]Hexadeca-1(12),13,15-Trien-2-One
Pubchem ID : 14562696
Smiles : COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.17
Volume : 310.09
Density : 0.942
nHA : 4
nHD : 1
nRot : 1
nRing : 2
Max Ring : 16
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 55.76
logS : -4.069
logP: 4.269
logD7.4 : 3.69
ABSORPTION
Caco-2 Permeability : -4.715
MDCK Permeability : 0.0000314582
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.956
F30% : 0.082
DISTRIBUTION
PPB : 0.96636
VD : 0.77
BBB Penetration : 0.731
Fu : 0.0200983
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.726
CYP 2C19 inhibitor : 0.851
CYP 2C19 substrate : 0.314
CYP 2C9 inhibitor : 0.586
CYP 2C9 substrate : 0.962
CYP 2D6 inhibitor : 0.888
CYP 2D6 substrate : 0.874
CYP 3A4 inhibitor : 0.659
CYP 3A4 substrate : 0.111
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MEDICINAL CHEMISTRY
QED : 0.799
SAscore : 3.168
Fsp : 0.588
MCE-18 : 43.111
NPscore : 1.356
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.071
DILI : 0.45
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.585
Skin Sensitization : 0.852
Carcinogencity : 0.058
Eye Corrosion : 0.036
Eye Irritation : 0.849
Respiratory Toxicity : 0.58
Bioconcentration Factor : 1.11
IGC50 : 4.853
LC50FM : 4.845
LC50DM : 5.095
NR-AR : 0.493
NR-AR-LBD: 0.021
NR-AhR : 0.881
NR-Aromatase : 0.505
NR-ER : 0.825
NR-ER-LBD : 0.831
NR-PPAR-gamma : 0.849
SR-ARE : 0.237
SR-ATAD5 : 0.098
SR-HSE : 0.603
SR-MMP : 0.952
SR-p53 : 0.682
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.88
t1/2 : 0.54
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