Chemoinformaics analysis of 3,4,5,6-Tetradehydroyohimbine


Molecular Weight 350.418 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 350.163 nRing 5
Solubility: LogS -4.041 nHRing 3
Solubility: LogP 2.859 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 14
nHA 5 APOL 54.3454
nHD 1 BPOL 27.5246
QED 0.686
Synth 4.033
Natural Product Likeliness 0.778
NR-PPAR-gamma 0.407
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.127
Pgp-sub 0.015
HIA 0.005
CACO-2 -4.821
MDCK 0.0000246
BBB 0.908
PPB 0.843563
VDSS 1.084
FU 0.146435
CYP1A2-inh 0.892
CYP1A2-sub 0.842
CYP2c19-inh 0.518
CYP2c19-sub 0.352
CYP2c9-inh 0.707
CYP2c9-sub 0.293
CYP2d6-inh 0.081
CYP2d6-sub 0.707
CYP3a4-inh 0.926
CYP3a4-sub 0.486
CL 10.388
T12 0.161
hERG 0.466
Ames 0.798
ROA 0.201
SkinSen 0.13
Carcinogencity 0.64
EI 0.03
Respiratory 0.916
NR-Aromatase 0.453
Antiviral Yes
Prediction 0.718801