Canonical Smiles : CC1C(=O)C(CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O
Inchi Key : DSEKYWAQQVUQTP-XEWMWGOFSA-N
IUPAC : (2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
Pubchem ID : 21596125
Smiles : CC1C(=O)C(O)CC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.38
Volume : 499.598
Density : 0.885
nHA : 2
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0
Stereo Centers : 10
TPSA : 37.3
logS : -4.436
logP: 6.88
logD7.4 : 5.159
ABSORPTION
Caco-2 Permeability : -5.126
MDCK Permeability : 0.00000702131
Pgp-inhibitor : 0.089
Pgp-substrate : 0
HIA : 0.056
F20% : 0.01
F30% : 0.785
DISTRIBUTION
PPB : 0.988751
VD : 1.372
BBB Penetration : 0.965
Fu : 0.0241297
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.622
CYP 2C19 inhibitor : 0.036
CYP 2C19 substrate : 0.96
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.206
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.478
CYP 3A4 inhibitor : 0.141
CYP 3A4 substrate : 0.356
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MEDICINAL CHEMISTRY
QED : 0.423
SAscore : 4.957
Fsp : 0.967
MCE-18 : 105.763
NPscore : 2.818
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.264
DILI : 0.035
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.654
FDAMDD : 0.642
Skin Sensitization : 0.612
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.769
Respiratory Toxicity : 0.962
Bioconcentration Factor : 2.79
IGC50 : 5.462
LC50FM : 6.84
LC50DM : 6.597
NR-AR : 0.036
NR-AR-LBD: 0.02
NR-AhR : 0
NR-Aromatase : 0.73
NR-ER : 0.253
NR-ER-LBD : 0.468
NR-PPAR-gamma : 0.351
SR-ARE : 0.078
SR-ATAD5 : 0.001
SR-HSE : 0.034
SR-MMP : 0.746
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.441
t1/2 : 0.041
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