Chemoinformaics analysis of 1-Acetyl-Beta-Carboline


Molecular Weight 210.236 nRot 1
Heavy Atom Molecular Weight 200.156 nRig 16
Exact Molecular Weight 210.079 nRing 3
Solubility: LogS -3.2 nHRing 2
Solubility: LogP 2.297 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 1 No. of Arom Bond 15
nHA 2 APOL 31.3799
nHD 1 BPOL 12.6101
QED 0.627
Synth 2.155
Natural Product Likeliness 0.233
NR-PPAR-gamma 0.349
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.88
MDCK 0.0000181
BBB 0.896
PPB 0.835005
VDSS 1.183
FU 0.119242
CYP1A2-inh 0.992
CYP1A2-sub 0.856
CYP2c19-inh 0.712
CYP2c19-sub 0.271
CYP2c9-inh 0.33
CYP2c9-sub 0.87
CYP2d6-inh 0.699
CYP2d6-sub 0.729
CYP3a4-inh 0.574
CYP3a4-sub 0.235
CL 3.323
T12 0.403
hERG 0.024
Ames 0.474
ROA 0.974
SkinSen 0.78
Carcinogencity 0.395
EI 0.982
Respiratory 0.987
NR-Aromatase 0.53
Antiviral Yes
Prediction 0.700594