Canonical Smiles : Coc1=C(C2=C[N+]3=C(C=C2C=C1)C4=Cc5=C(C=C4Cc3)Oco5)Oc
Inchi Key : Ybhilyktiriute-Uhfffaoysa-N
IUPAC : 16,17-Dimethoxy-5,7-Dioxa-13-Azoniapentacyclo[11.8.0.02,10.04,8.015,20]Henicosa-1(13),2,4(8),9,14,16,18,20-Octaene
Pubchem ID : 2353
Smiles : COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.12
Volume : 338.078
Density : 0.994
nHA : 5
nHD : 0
nRot : 2
nRing : 5
Max Ring : 21
nHet: 5
fChar : 1
nRig : 25
Flexibility : 0.08
Stereo Centers : 0
TPSA : 40.8
logS : -6.311
logP: 4.309
logD7.4 : 3.482
ABSORPTION
Caco-2 Permeability : -5.202
MDCK Permeability : 0.0000345594
Pgp-inhibitor : 0.013
Pgp-substrate : 1
HIA : 0.003
F20% : 0.014
F30% : 0.192
DISTRIBUTION
PPB : 0.931033
VD : 1.217
BBB Penetration : 0.914
Fu : 0.023355
METABOLISM
CYP 1A2 inhibitor : 0.854
CYP 1A2 substrate : 0.9
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.851
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.833
CYP 2D6 inhibitor : 0.956
CYP 2D6 substrate : 0.934
CYP 3A4 inhibitor : 0.465
CYP 3A4 substrate : 0.496
|
|
MEDICINAL CHEMISTRY
QED : 0.674
SAscore : 2.787
Fsp : 0.25
MCE-18 : 56
NPscore : 1.302
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.275
H-HT : 0.097
DILI : 0.696
AMES Toxicity : 0.406
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.885
Skin Sensitization : 0.869
Carcinogencity : 0.906
Eye Corrosion : 0.003
Eye Irritation : 0.026
Respiratory Toxicity : 0.84
Bioconcentration Factor : 2.948
IGC50 : 4.396
LC50FM : 5.52
LC50DM : 6.579
NR-AR : 0.502
NR-AR-LBD: 0.121
NR-AhR : 0.974
NR-Aromatase : 0.744
NR-ER : 0.268
NR-ER-LBD : 0.649
NR-PPAR-gamma : 0.002
SR-ARE : 0.909
SR-ATAD5 : 0.747
SR-HSE : 0.495
SR-MMP : 0.808
SR-p53 : 0.915
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.703
t1/2 : 0.219
|