Chemoinformaics analysis of 1,2,3,9-TETRAHYDROPYRROLO[2,1-B]QUINAZOLINE


Molecular Weight 172.231 nRot 0
Heavy Atom Molecular Weight 160.135 nRig 32
Exact Molecular Weight 172.1 nRing 3
Solubility: LogS -4.355 nHRing 2
Solubility: LogP 3.751 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 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 0 No. of Arom Bond 6
nHA 2 APOL 28.5715
nHD 0 BPOL 14.8885
QED 0.469
Synth 5.566
Natural Product Likeliness 3.234
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0
HIA 0.022
CACO-2 -5.188
MDCK 0.0000268
BBB 0.989
PPB 0.917825
VDSS 1.867
FU 0.11899
CYP1A2-inh 0.018
CYP1A2-sub 0.543
CYP2c19-inh 0.439
CYP2c19-sub 0.776
CYP2c9-inh 0.497
CYP2c9-sub 0.028
CYP2d6-inh 0.063
CYP2d6-sub 0.101
CYP3a4-inh 0.801
CYP3a4-sub 0.745
CL 13.347
T12 0.085
hERG 0.004
Ames 0.03
ROA 0.991
SkinSen 0.036
Carcinogencity 0.777
EI 0.42
Respiratory 0.982
NR-Aromatase 0.851
Antiviral No
Prediction 0.690762