Chemoinformaics analysis of Vindolinine, hydrochloride


Molecular Weight 336.435 nRot 1
Heavy Atom Molecular Weight 312.243 nRig 26
Exact Molecular Weight 336.184 nRing 6
Solubility: LogS -3.833 nHRing 3
Solubility: LogP 2.335 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 54.877
nHD 1 BPOL 28.961
QED 0.632
Synth 6.46
Natural Product Likeliness 1.996
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.909
Pgp-sub 0.279
HIA 0.009
CACO-2 -4.749
MDCK 0.0000354
BBB 0.987
PPB 0.533805
VDSS 1.087
FU 0.48847
CYP1A2-inh 0.101
CYP1A2-sub 0.919
CYP2c19-inh 0.639
CYP2c19-sub 0.896
CYP2c9-inh 0.457
CYP2c9-sub 0.21
CYP2d6-inh 0.947
CYP2d6-sub 0.858
CYP3a4-inh 0.924
CYP3a4-sub 0.775
CL 12.288
T12 0.086
hERG 0.049
Ames 0.029
ROA 0.952
SkinSen 0.044
Carcinogencity 0.713
EI 0.044
Respiratory 0.969
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.669331