Canonical Smiles : CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
Inchi Key : AFJPGVUCVDCFPM-OBYWIAIFSA-N
IUPAC : methyl (1S,9R,10S,12S,13E,15S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
Pubchem ID : 11953926
Smiles : CC=C1C[N+]2(C)CCC34c5ccccc5NC32C(O)CC1C4(CO)C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 385.21
Volume : 391.576
Density : 0.984
nHA : 6
nHD : 3
nRot : 3
nRing : 6
Max Ring : 0
nHet: 6
fChar : 1
nRig : 24
Flexibility : 0.125
Stereo Centers : 6
TPSA : 78.79
logS : -1.499
logP: 0.639
logD7.4 : 1.946
ABSORPTION
Caco-2 Permeability : -5.683
MDCK Permeability : 0.00000917195
Pgp-inhibitor : 0
Pgp-substrate : 0.962
HIA : 0.979
F20% : 0.976
F30% : 0.995
DISTRIBUTION
PPB : 0.355424
VD : 1.558
BBB Penetration : 0.09
Fu : 0.705813
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.133
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.877
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.144
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.306
CYP 3A4 inhibitor : 0.072
CYP 3A4 substrate : 0.934
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MEDICINAL CHEMISTRY
QED : 0.407
SAscore : 6.497
Fsp : 0.591
MCE-18 : 148.971
NPscore : 2.723
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.095
DILI : 0.012
AMES Toxicity : 0.099
Rat Oral Acute Toxicity : 0.905
FDAMDD : 0.972
Skin Sensitization : 0.022
Carcinogencity : 0.83
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.572
Bioconcentration Factor : 0.119
IGC50 : 1.308
LC50FM : 2.587
LC50DM : 3.297
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.026
NR-Aromatase : 0.009
NR-ER : 0.18
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.004
SR-ARE : 0.433
SR-ATAD5 : 0.011
SR-HSE : 0.001
SR-MMP : 0.131
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.759
t1/2 : 0.914
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