Canonical Smiles : CC(=CC1CC(CO1)C2CC=C3C2(CCC4C3(C(=O)CC5C4(C=CC(=O)C5(C)CO)C)C)C)C
Inchi Key : LBCVUGXXRUZTFT-UAWYEJSOSA-N
IUPAC : (4S,8R,10R)-4-(hydroxymethyl)-4,8,10,13-tetramethyl-17-[(3R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
Pubchem ID : 5459221
Smiles : CC(=CC1CC(CO1)C2CC=C3C2(CCC4C3(C(=O)CC5C4(C=CC(=O)C5(C)CO)C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 466.31
Volume : 506.632
Density : 0.92
nHA : 4
nHD : 1
nRot : 3
nRing : 5
Max Ring : 17
nHet: 4
fChar : 0
nRig : 28
Flexibility : 0.107
Stereo Centers : 9
TPSA : 63.6
logS : -4.761
logP: 4.117
logD7.4 : 3.806
ABSORPTION
Caco-2 Permeability : -4.928
MDCK Permeability : 0.0000175793
Pgp-inhibitor : 0.98
Pgp-substrate : 0
HIA : 0.012
F20% : 0.008
F30% : 0.027
DISTRIBUTION
PPB : 0.946605
VD : 1.414
BBB Penetration : 0.994
Fu : 0.0342193
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.819
CYP 2C19 inhibitor : 0.091
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.054
CYP 3A4 inhibitor : 0.85
CYP 3A4 substrate : 0.912
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MEDICINAL CHEMISTRY
QED : 0.561
SAscore : 5.499
Fsp : 0.733
MCE-18 : 92.769
NPscore : 3.485
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 : 0.004
H-HT : 0.512
DILI : 0.034
AMES Toxicity : 0.043
Rat Oral Acute Toxicity : 0.51
FDAMDD : 0.918
Skin Sensitization : 0.029
Carcinogencity : 0.59
Eye Corrosion : 0.003
Eye Irritation : 0.055
Respiratory Toxicity : 0.977
Bioconcentration Factor : 2.36
IGC50 : 4.618
LC50FM : 6.412
LC50DM : 5.616
NR-AR : 0.005
NR-AR-LBD: 0.235
NR-AhR : 0.002
NR-Aromatase : 0.898
NR-ER : 0.068
NR-ER-LBD : 0.724
NR-PPAR-gamma : 0.248
SR-ARE : 0.861
SR-ATAD5 : 0.174
SR-HSE : 0.255
SR-MMP : 0.917
SR-p53 : 0.838
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.512
t1/2 : 0.057
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