Chemoinformaics analysis of 15-Hydroxy-20-deoxyvinblastine


Molecular Weight 810.989 nRot 7
Heavy Atom Molecular Weight 752.525 nRig 3
Exact Molecular Weight 810.42 nRing 9
Solubility: LogS -7.865 nHRing 6
Solubility: LogP 17.349 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 117 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 59 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 2
No. of Carbon atom 46 No. of Saturated Rings 3
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 12 APOL 127.112
nHD 3 BPOL 73.434
QED 0.035
Synth 2.554
Natural Product Likeliness 0.232
NR-PPAR-gamma 0.022
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.003
CACO-2 -5.342
MDCK 0.000000521
BBB 0
PPB 1.05317
VDSS 3.807
FU 0.00382917
CYP1A2-inh 0.006
CYP1A2-sub 0.086
CYP2c19-inh 0.059
CYP2c19-sub 0.028
CYP2c9-inh 0.004
CYP2c9-sub 0.982
CYP2d6-inh 0.018
CYP2d6-sub 0.001
CYP3a4-inh 0.099
CYP3a4-sub 0.006
CL 4.4
T12 0.012
hERG 0.291
Ames 0.006
ROA 0.003
SkinSen 0.992
Carcinogencity 0.026
EI 0.911
Respiratory 0.28
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.902209