Canonical Smiles : Cc(Cc(C=C(C)C)O)C1Ccc2(C1(Ccc3(C2C(C=C4C3Ccc(C4(C)C)O)O)C=O)C)C
Inchi Key : Qbxnbpftvljtmk-Uhfffaoysa-N
IUPAC : 3,7-Dihydroxy-17-(4-Hydroxy-6-Methylhept-5-En-2-Yl)-4,4,13,14-Tetramethyl-2,3,7,8,10,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthrene-9-Carbaldehyde
Pubchem ID : 14807332
Smiles : CC(C)=CC(O)CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 520.462
Density : 0.908
nHA : 4
nHD : 3
nRot : 5
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 10
TPSA : 77.76
logS : -4.082
logP: 4.166
logD7.4 : 4.564
ABSORPTION
Caco-2 Permeability : -4.808
MDCK Permeability : 0.0000187775
Pgp-inhibitor : 0.738
Pgp-substrate : 0.152
HIA : 0.378
F20% : 0.91
F30% : 0.137
DISTRIBUTION
PPB : 0.842837
VD : 1.304
BBB Penetration : 0.996
Fu : 0.0545734
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.318
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.901
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.298
CYP 2D6 inhibitor : 0.367
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.787
CYP 3A4 substrate : 0.701
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MEDICINAL CHEMISTRY
QED : 0.367
SAscore : 5.352
Fsp : 0.833
MCE-18 : 84
NPscore : 3.572
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.128
DILI : 0.029
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.646
FDAMDD : 0.47
Skin Sensitization : 0.035
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.969
Bioconcentration Factor : 2.255
IGC50 : 4.775
LC50FM : 6.83
LC50DM : 6.503
NR-AR : 0.004
NR-AR-LBD: 0.019
NR-AhR : 0
NR-Aromatase : 0.822
NR-ER : 0.078
NR-ER-LBD : 0.594
NR-PPAR-gamma : 0.912
SR-ARE : 0.172
SR-ATAD5 : 0.005
SR-HSE : 0.648
SR-MMP : 0.98
SR-p53 : 0.663
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.677
t1/2 : 0.025
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