Chemoinformaics analysis of pyrroloquinazoline Alkaloid.


Molecular Weight 168.199 nRot 0
Heavy Atom Molecular Weight 160.135 nRig 15
Exact Molecular Weight 168.069 nRing 3
Solubility: LogS -2.73 nHRing 2
Solubility: LogP 2.289 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 0 No. of Arom Bond 15
nHA 1 APOL 25.9043
nHD 1 BPOL 9.73566
QED 0.549
Synth 2.262
Natural Product Likeliness -0.399
NR-PPAR-gamma 0.097
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.044
HIA 0.008
CACO-2 -4.52
MDCK 0.0000191
BBB 0.875
PPB 0.834104
VDSS 1.822
FU 0.175755
CYP1A2-inh 0.989
CYP1A2-sub 0.768
CYP2c19-inh 0.723
CYP2c19-sub 0.235
CYP2c9-inh 0.237
CYP2c9-sub 0.856
CYP2d6-inh 0.617
CYP2d6-sub 0.866
CYP3a4-inh 0.31
CYP3a4-sub 0.204
CL 6.04
T12 0.62
hERG 0.032
Ames 0.772
ROA 0.938
SkinSen 0.819
Carcinogencity 0.319
EI 0.976
Respiratory 0.987
NR-Aromatase 0.899
Antiviral No
Prediction 0.627229