Canonical Smiles : QEVHRUUCFGRFIF-MDEJGZGSSA-N
Inchi Key : QEVHRUUCFGRFIF-MDEJGZGSSA-N
IUPAC : methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Pubchem ID : 5770
Smiles : COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 608.27
Volume : 605.363
Density : 1.005
nHA : 11
nHD : 1
nRot : 10
nRing : 6
Max Ring : 21
nHet: 11
fChar : 0
nRig : 33
Flexibility : 0.303
Stereo Centers : 6
TPSA : 117.78
logS : -4.981
logP: 3.681
logD7.4 : 3.437
ABSORPTION
Caco-2 Permeability : -5.012
MDCK Permeability : 0.0000446664
Pgp-inhibitor : 1
Pgp-substrate : 0.008
HIA : 0.009
F20% : 0.001
F30% : 0.15
DISTRIBUTION
PPB : 0.869875
VD : 0.995
BBB Penetration : 0.929
Fu : 0.144603
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.976
CYP 2C19 inhibitor : 0.084
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.63
CYP 2D6 inhibitor : 0.165
CYP 2D6 substrate : 0.905
CYP 3A4 inhibitor : 0.715
CYP 3A4 substrate : 0.927
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MEDICINAL CHEMISTRY
QED : 0.374
SAscore : 4.342
Fsp : 0.515
MCE-18 : 123.84
NPscore : 0.933
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 : 0.634
H-HT : 0.154
DILI : 0.513
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.799
FDAMDD : 0.957
Skin Sensitization : 0.026
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.948
Bioconcentration Factor : 1.595
IGC50 : 4.793
LC50FM : 6.367
LC50DM : 6.756
NR-AR : 0.242
NR-AR-LBD: 0.045
NR-AhR : 0.904
NR-Aromatase : 0.436
NR-ER : 0.063
NR-ER-LBD : 0.696
NR-PPAR-gamma : 0.004
SR-ARE : 0.139
SR-ATAD5 : 0.313
SR-HSE : 0.346
SR-MMP : 0.467
SR-p53 : 0.646
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.463
t1/2 : 0.311
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