Canonical Smiles : Coc1C(Cc2Cn3Ccc4=C(C3Cc2C1C(=O)Oc)Nc5=C4C=Cc(=C5)Oc)Oc(=O)C=Cc6=Cc(=C(C(=C6)Oc)Oc)Oc
Inchi Key : Szlzwppunlxjea-Qegasfhisa-N
IUPAC : Methyl (1R,15S,17R,18R,19S,20S)-6,18-Dimethoxy-17-[(E)-3-(3,4,5-Trimethoxyphenyl)Prop-2-Enoyl]Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate
Pubchem ID : 5280954
Smiles : COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 634.29
Volume : 637.318
Density : 0.995
nHA : 11
nHD : 1
nRot : 11
nRing : 6
Max Ring : 21
nHet: 11
fChar : 0
nRig : 34
Flexibility : 0.324
Stereo Centers : 6
TPSA : 117.78
logS : -4.556
logP: 3.948
logD7.4 : 3.657
ABSORPTION
Caco-2 Permeability : -5.131
MDCK Permeability : 0.0000388828
Pgp-inhibitor : 1
Pgp-substrate : 0.032
HIA : 0.015
F20% : 0.006
F30% : 0.387
DISTRIBUTION
PPB : 0.921461
VD : 0.801
BBB Penetration : 0.826
Fu : 0.0639446
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.969
CYP 2C19 inhibitor : 0.129
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.108
CYP 2C9 substrate : 0.623
CYP 2D6 inhibitor : 0.13
CYP 2D6 substrate : 0.916
CYP 3A4 inhibitor : 0.73
CYP 3A4 substrate : 0.932
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MEDICINAL CHEMISTRY
QED : 0.265
SAscore : 4.458
Fsp : 0.486
MCE-18 : 123.231
NPscore : 1.045
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.942
H-HT : 0.2
DILI : 0.399
AMES Toxicity : 0.061
Rat Oral Acute Toxicity : 0.659
FDAMDD : 0.96
Skin Sensitization : 0.175
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.973
Bioconcentration Factor : 1.974
IGC50 : 4.768
LC50FM : 6.597
LC50DM : 6.844
NR-AR : 0.149
NR-AR-LBD: 0.066
NR-AhR : 0.922
NR-Aromatase : 0.691
NR-ER : 0.073
NR-ER-LBD : 0.717
NR-PPAR-gamma : 0.012
SR-ARE : 0.469
SR-ATAD5 : 0.539
SR-HSE : 0.805
SR-MMP : 0.678
SR-p53 : 0.869
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 7.655
t1/2 : 0.267
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