Chemoinformaics analysis of Quinazoline Alkaloid vasicine


Molecular Weight 188.23 nRot 0
Heavy Atom Molecular Weight 176.134 nRig 16
Exact Molecular Weight 188.095 nRing 3
Solubility: LogS -1.273 nHRing 2
Solubility: LogP 1.162 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 29.3735
nHD 1 BPOL 14.8885
QED 0.664
Synth 3.097
Natural Product Likeliness -0.104
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.011
HIA 0.017
CACO-2 -4.64
MDCK 0.0000228
BBB 0.992
PPB 0.29124
VDSS 4.736
FU 0.624137
CYP1A2-inh 0.255
CYP1A2-sub 0.112
CYP2c19-inh 0.218
CYP2c19-sub 0.482
CYP2c9-inh 0.027
CYP2c9-sub 0.245
CYP2d6-inh 0.152
CYP2d6-sub 0.881
CYP3a4-inh 0.015
CYP3a4-sub 0.191
CL 11.272
T12 0.873
hERG 0.028
Ames 0.09
ROA 0.846
SkinSen 0.268
Carcinogencity 0.756
EI 0.067
Respiratory 0.336
NR-Aromatase 0.006
Antiviral No
Prediction 0.692498