Canonical Smiles : CC1(CCC23CCC4(C5(CCC6C(C(CCC6(C5CCC4(C2C1)OC3=O)C)O)(C)C)C)C)C
Inchi Key : HESDPPFWDULRQU-LZRJWOMQSA-N
IUPAC : (1S,4S,5R,8R,10S,13R,14R,17S,18R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
Pubchem ID : 21594247
Smiles : CC1(C)CCC23CCC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5CCC4(OC2=O)C3C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 456.36
Volume : 499.831
Density : 0.913
nHA : 3
nHD : 1
nRot : 0
nRing : 6
Max Ring : 19
nHet: 3
fChar : 0
nRig : 30
Flexibility : 0
Stereo Centers : 9
TPSA : 46.53
logS : -5.566
logP: 6.1
logD7.4 : 5.166
ABSORPTION
Caco-2 Permeability : -5.141
MDCK Permeability : 0.0000138381
Pgp-inhibitor : 0.29
Pgp-substrate : 0
HIA : 0.047
F20% : 0.025
F30% : 0.886
DISTRIBUTION
PPB : 0.98979
VD : 1.288
BBB Penetration : 0.325
Fu : 0.0318368
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.424
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.205
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.723
CYP 3A4 inhibitor : 0.242
CYP 3A4 substrate : 0.363
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MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 6.073
Fsp : 0.967
MCE-18 : 164.814
NPscore : 3.086
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.334
DILI : 0.007
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.166
FDAMDD : 0.722
Skin Sensitization : 0.155
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.381
Respiratory Toxicity : 0.959
Bioconcentration Factor : 2.906
IGC50 : 5.224
LC50FM : 6.465
LC50DM : 6.399
NR-AR : 0.016
NR-AR-LBD: 0.136
NR-AhR : 0
NR-Aromatase : 0.545
NR-ER : 0.369
NR-ER-LBD : 0.865
NR-PPAR-gamma : 0.744
SR-ARE : 0.213
SR-ATAD5 : 0.009
SR-HSE : 0.078
SR-MMP : 0.813
SR-p53 : 0.05
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.339
t1/2 : 0.01
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