Canonical Smiles : CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CC5C6(C4CC(C(C6)O5)(C)C(=O)O)C)C)C)C
Inchi Key : NGWKGSCSHDHHAJ-YPFQVHCOSA-N
IUPAC : (1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylic acid
Pubchem ID : 131751571
Smiles : CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CC5C6(C4CC(C(C6)O5)(C)C(=O)O)C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 484.32
Volume : 512.139
Density : 0.946
nHA : 5
nHD : 2
nRot : 1
nRing : 6
Max Ring : 21
nHet: 5
fChar : 0
nRig : 30
Flexibility : 0.033
Stereo Centers : 10
TPSA : 83.83
logS : -4.672
logP: 4.226
logD7.4 : 4.313
ABSORPTION
Caco-2 Permeability : -5.398
MDCK Permeability : 0.0000258337
Pgp-inhibitor : 0.123
Pgp-substrate : 0.002
HIA : 0.028
F20% : 0.006
F30% : 0.573
DISTRIBUTION
PPB : 0.906712
VD : 0.702
BBB Penetration : 0.325
Fu : 0.0676117
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.494
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.937
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.302
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.137
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.457
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MEDICINAL CHEMISTRY
QED : 0.477
SAscore : 6.063
Fsp : 0.867
MCE-18 : 120.536
NPscore : 2.684
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.214
DILI : 0.046
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.781
FDAMDD : 0.748
Skin Sensitization : 0.054
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.242
Respiratory Toxicity : 0.962
Bioconcentration Factor : 0.633
IGC50 : 4.877
LC50FM : 6.104
LC50DM : 5.578
NR-AR : 0.047
NR-AR-LBD: 0.256
NR-AhR : 0.002
NR-Aromatase : 0.847
NR-ER : 0.143
NR-ER-LBD : 0.757
NR-PPAR-gamma : 0.994
SR-ARE : 0.702
SR-ATAD5 : 0.039
SR-HSE : 0.502
SR-MMP : 0.969
SR-p53 : 0.885
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.885
t1/2 : 0.045
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