Canonical Smiles : CC1=C2C=CCC(=O)OC2CC3C1CCC4(C3CCC4C5COC6(CC5OC(=O)C6=C)C)C
Inchi Key : CNWDLTNXJPRUTP-VCYHHTQYSA-N
IUPAC : (9R)-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
Pubchem ID : 44425456
Smiles : C=C1C(=O)OC2CC1(C)OCC2C1CCC2C3CC4=C(C=CCC(=O)O4)C(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.26
Volume : 472.274
Density : 0.958
nHA : 5
nHD : 0
nRot : 1
nRing : 6
Max Ring : 18
nHet: 5
fChar : 0
nRig : 34
Flexibility : 0.029
Stereo Centers : 9
TPSA : 61.83
logS : -5.699
logP: 4.53
logD7.4 : 4.889
ABSORPTION
Caco-2 Permeability : -4.932
MDCK Permeability : 0.0000168244
Pgp-inhibitor : 0.998
Pgp-substrate : 0
HIA : 0.011
F20% : 0.011
F30% : 0.312
DISTRIBUTION
PPB : 0.97415
VD : 0.65
BBB Penetration : 0.184
Fu : 0.0174225
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.393
CYP 2C19 inhibitor : 0.339
CYP 2C19 substrate : 0.859
CYP 2C9 inhibitor : 0.528
CYP 2C9 substrate : 0.079
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.162
CYP 3A4 inhibitor : 0.837
CYP 3A4 substrate : 0.9
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MEDICINAL CHEMISTRY
QED : 0.408
SAscore : 6.087
Fsp : 0.714
MCE-18 : 97.5
NPscore : 2.588
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.098
DILI : 0.812
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.148
FDAMDD : 0.908
Skin Sensitization : 0.846
Carcinogencity : 0.258
Eye Corrosion : 0.004
Eye Irritation : 0.01
Respiratory Toxicity : 0.919
Bioconcentration Factor : 1.719
IGC50 : 4.715
LC50FM : 5.286
LC50DM : 5.033
NR-AR : 0.141
NR-AR-LBD: 0.842
NR-AhR : 0.001
NR-Aromatase : 0.634
NR-ER : 0.117
NR-ER-LBD : 0.943
NR-PPAR-gamma : 0.91
SR-ARE : 0.931
SR-ATAD5 : 0.489
SR-HSE : 0.812
SR-MMP : 0.789
SR-p53 : 0.966
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 18.954
t1/2 : 0.078
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