Canonical Smiles : CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
Inchi Key : FFTVPQUHLQBXQZ-KVUCHLLUSA-N
IUPAC : (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Pubchem ID : 54675783
Smiles : CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 457.18
Volume : 445.568
Density : 1.026
nHA : 10
nHD : 4
nRot : 3
nRing : 4
Max Ring : 18
nHet: 10
fChar : 0
nRig : 26
Flexibility : 0.115
Stereo Centers : 6
TPSA : 158.31
logS : -2.249
logP: 0.656
logD7.4 : -0.086
ABSORPTION
Caco-2 Permeability : -6.25
MDCK Permeability : 0.0000212773
Pgp-inhibitor : 0.003
Pgp-substrate : 0.996
HIA : 0.023
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.684431
VD : 1.669
BBB Penetration : 0.045
Fu : 0.350521
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.118
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.055
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.219
CYP 3A4 inhibitor : 0.185
CYP 3A4 substrate : 0.733
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MEDICINAL CHEMISTRY
QED : 0.481
SAscore : 4.528
Fsp : 0.522
MCE-18 : 107.171
NPscore : 1.036
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.243
DILI : 0.925
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.962
FDAMDD : 0.172
Skin Sensitization : 0.048
Carcinogencity : 0.219
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.833
Bioconcentration Factor : 0.063
IGC50 : 4.663
LC50FM : 5.93
LC50DM : 4.23
NR-AR : 0
NR-AR-LBD: 0.038
NR-AhR : 0.277
NR-Aromatase : 0.002
NR-ER : 0.031
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.019
SR-ARE : 0.088
SR-ATAD5 : 0.191
SR-HSE : 0.003
SR-MMP : 0.544
SR-p53 : 0.303
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 3.927
t1/2 : 0.045
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