Canonical Smiles : CC1CCC23CCC4(C5(CCC6C(C(C(CC6(C5C=CC4(C2C1C)OC3=O)C)O)O)(C)C)C)C
Inchi Key : MFKDWUVVBCMPAJ-QKVAXZNZSA-N
IUPAC : (1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
Pubchem ID : 102572108
Smiles : CC1CCC23CCC4(C5(CCC6C(C(C(CC6(C5C=CC4(C2C1C)OC3=O)C)O)O)(C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.34
Volume : 505.985
Density : 0.93
nHA : 4
nHD : 2
nRot : 0
nRing : 6
Max Ring : 19
nHet: 4
fChar : 0
nRig : 30
Flexibility : 0
Stereo Centers : 12
TPSA : 66.76
logS : -5.053
logP: 4.921
logD7.4 : 4.757
ABSORPTION
Caco-2 Permeability : -5.112
MDCK Permeability : 0.0000263671
Pgp-inhibitor : 0.585
Pgp-substrate : 0.001
HIA : 0.026
F20% : 0.01
F30% : 0.773
DISTRIBUTION
PPB : 0.980058
VD : 1.131
BBB Penetration : 0.412
Fu : 0.0360676
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.497
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.937
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.129
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.437
CYP 3A4 inhibitor : 0.359
CYP 3A4 substrate : 0.556
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MEDICINAL CHEMISTRY
QED : 0.362
SAscore : 6.577
Fsp : 0.9
MCE-18 : 162.877
NPscore : 3.523
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 : 0.015
H-HT : 0.24
DILI : 0.012
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.694
FDAMDD : 0.636
Skin Sensitization : 0.011
Carcinogencity : 0.056
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.965
Bioconcentration Factor : 3.002
IGC50 : 5.149
LC50FM : 6.637
LC50DM : 6.582
NR-AR : 0.001
NR-AR-LBD: 0.01
NR-AhR : 0
NR-Aromatase : 0.902
NR-ER : 0.243
NR-ER-LBD : 0.896
NR-PPAR-gamma : 0.012
SR-ARE : 0.332
SR-ATAD5 : 0.011
SR-HSE : 0.291
SR-MMP : 0.97
SR-p53 : 0.272
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.865
t1/2 : 0.012
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