Canonical Smiles : CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)O)C
Inchi Key : AOHIGMQGPFTKQX-QZPKXHNASA-N
IUPAC : (2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Pubchem ID : 5281320
Smiles : CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 518.32
Volume : 544.196
Density : 0.952
nHA : 7
nHD : 5
nRot : 4
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 10
TPSA : 135.29
logS : -4.005
logP: 2.043
logD7.4 : 2.195
ABSORPTION
Caco-2 Permeability : -4.965
MDCK Permeability : 0.000019398
Pgp-inhibitor : 0.397
Pgp-substrate : 0.088
HIA : 0.754
F20% : 0.024
F30% : 0.011
DISTRIBUTION
PPB : 0.741095
VD : 0.7
BBB Penetration : 0.972
Fu : 0.17083
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.162
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.836
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.448
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.085
CYP 3A4 inhibitor : 0.626
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.285
SAscore : 5.381
Fsp : 0.8
MCE-18 : 98.222
NPscore : 3.174
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.256
DILI : 0.031
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.734
FDAMDD : 0.885
Skin Sensitization : 0.016
Carcinogencity : 0.777
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.944
Bioconcentration Factor : 0.379
IGC50 : 2.113
LC50FM : 3.083
LC50DM : 4.948
NR-AR : 0.016
NR-AR-LBD: 0.028
NR-AhR : 0.003
NR-Aromatase : 0.874
NR-ER : 0.116
NR-ER-LBD : 0.062
NR-PPAR-gamma : 0.093
SR-ARE : 0.377
SR-ATAD5 : 0.031
SR-HSE : 0.03
SR-MMP : 0.949
SR-p53 : 0.06
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.424
t1/2 : 0.099
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