Canonical Smiles : C1Ccc2=Cn3C=Cc4=C5C=Cc=Cc5=Nc4=C3C=C2C1
Inchi Key : Uqvueulzdjrmjr-Uhfffaoysa-N
IUPAC : 16,17,18,19-Tetrahydroyohimban
Pubchem ID : 168919
Smiles : c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.13
Volume : 295.3
Density : 0.922
nHA : 2
nHD : 0
nRot : 0
nRing : 5
Max Ring : 21
nHet: 2
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 0
TPSA : 17.3
logS : -6.767
logP: 5.66
logD7.4 : 4.184
ABSORPTION
Caco-2 Permeability : -4.9
MDCK Permeability : 0.0000179647
Pgp-inhibitor : 0.995
Pgp-substrate : 0.005
HIA : 0.003
F20% : 0.96
F30% : 0.028
DISTRIBUTION
PPB : 0.96642
VD : 2.563
BBB Penetration : 0.958
Fu : 0.0136012
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.26
CYP 2C19 inhibitor : 0.662
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.558
CYP 2C9 substrate : 0.731
CYP 2D6 inhibitor : 0.594
CYP 2D6 substrate : 0.499
CYP 3A4 inhibitor : 0.531
CYP 3A4 substrate : 0.145
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MEDICINAL CHEMISTRY
QED : 0.461
SAscore : 2.547
Fsp : 0.211
MCE-18 : 54
NPscore : -0.632
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.297
H-HT : 0.543
DILI : 0.286
AMES Toxicity : 0.853
Rat Oral Acute Toxicity : 0.084
FDAMDD : 0.952
Skin Sensitization : 0.366
Carcinogencity : 0.836
Eye Corrosion : 0.003
Eye Irritation : 0.143
Respiratory Toxicity : 0.163
Bioconcentration Factor : 3.382
IGC50 : 4.902
LC50FM : 5.737
LC50DM : 5.891
NR-AR : 0.546
NR-AR-LBD: 0.009
NR-AhR : 0.924
NR-Aromatase : 0.93
NR-ER : 0.657
NR-ER-LBD : 0.377
NR-PPAR-gamma : 0.916
SR-ARE : 0.931
SR-ATAD5 : 0.941
SR-HSE : 0.783
SR-MMP : 0.907
SR-p53 : 0.861
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.254
t1/2 : 0.106
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