Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
Inchi Key : YSKVBPGQYRAUQO-NEWNUQLJSA-N
IUPAC : (3S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 3080632
Smiles : CCC(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.39
Volume : 482.068
Density : 0.86
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 9
TPSA : 20.23
logS : -7.163
logP: 7.452
logD7.4 : 6.317
ABSORPTION
Caco-2 Permeability : -4.7
MDCK Permeability : 0.00000829205
Pgp-inhibitor : 0.035
Pgp-substrate : 0
HIA : 0.006
F20% : 0.126
F30% : 0.445
DISTRIBUTION
PPB : 0.988963
VD : 1.477
BBB Penetration : 0.933
Fu : 0.0101574
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.523
CYP 2C19 inhibitor : 0.08
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.244
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.501
CYP 3A4 inhibitor : 0.274
CYP 3A4 substrate : 0.645
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 4.551
Fsp : 0.931
MCE-18 : 68.464
NPscore : 2.729
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 : 0.014
H-HT : 0.084
DILI : 0.044
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.717
Skin Sensitization : 0.044
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.66
Bioconcentration Factor : 2.897
IGC50 : 5.395
LC50FM : 6.368
LC50DM : 6.624
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.007
NR-ER : 0.37
NR-ER-LBD : 0.889
NR-PPAR-gamma : 0.014
SR-ARE : 0.058
SR-ATAD5 : 0.001
SR-HSE : 0.054
SR-MMP : 0.917
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
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 : 17.218
t1/2 : 0.01
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