Canonical Smiles : Cc(=O)Nc1Ccc2=Cc(=C(C(=C2C3=Cc=C(C(=O)C=C13)Oc)Oc)Oc)Oc4C(C(C(C(O4)Co)O)O)O
Inchi Key : Uxafrqpvhyzded-Zzeduefdsa-N
IUPAC : N-[(7S)-1,2,10-Trimethoxy-9-Oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-6,7-Dihydro-5H-Benzo[A]Heptalen-7-Yl]Acetamide
Pubchem ID : 92763
Smiles : COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 547.21
Volume : 527.92
Density : 1.037
nHA : 12
nHD : 5
nRot : 8
nRing : 4
Max Ring : 16
nHet: 12
fChar : 0
nRig : 26
Flexibility : 0.308
Stereo Centers : 6
TPSA : 173.24
logS : -3.537
logP: -0.46
logD7.4 : 0.684
ABSORPTION
Caco-2 Permeability : -5.989
MDCK Permeability : 0.0000162976
Pgp-inhibitor : 0.009
Pgp-substrate : 0.994
HIA : 0.685
F20% : 0.008
F30% : 0.075
DISTRIBUTION
PPB : 0.332554
VD : 0.325
BBB Penetration : 0.493
Fu : 0.348912
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.331
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.282
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.215
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.176
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MEDICINAL CHEMISTRY
QED : 0.317
SAscore : 4.198
Fsp : 0.481
MCE-18 : 95.2
NPscore : 1.507
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.693
DILI : 0.344
AMES Toxicity : 0.536
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.323
Skin Sensitization : 0.011
Carcinogencity : 0.051
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.006
Bioconcentration Factor : 0.768
IGC50 : 2.542
LC50FM : 3.825
LC50DM : 5.904
NR-AR : 0.799
NR-AR-LBD: 0.099
NR-AhR : 0.163
NR-Aromatase : 0.342
NR-ER : 0.189
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.6
SR-ARE : 0.402
SR-ATAD5 : 0.577
SR-HSE : 0.036
SR-MMP : 0.229
SR-p53 : 0.798
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.604
t1/2 : 0.23
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