Chemoinformaics analysis of 1,2,3,4-TETRAHYDRO-BETA-CARBOLINE


Molecular Weight 172.231 nRot 0
Heavy Atom Molecular Weight 160.135 nRig 15
Exact Molecular Weight 172.1 nRing 3
Solubility: LogS -1.29 nHRing 2
Solubility: LogP 1.293 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 1 APOL 28.5715
nHD 2 BPOL 13.1785
QED 0.623
Synth 2.294
Natural Product Likeliness -0.003
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.903
HIA 0.006
CACO-2 -5.07
MDCK 0.0000185
BBB 0.897
PPB 0.246252
VDSS 2.751
FU 0.58256
CYP1A2-inh 0.743
CYP1A2-sub 0.905
CYP2c19-inh 0.203
CYP2c19-sub 0.287
CYP2c9-inh 0.009
CYP2c9-sub 0.489
CYP2d6-inh 0.902
CYP2d6-sub 0.912
CYP3a4-inh 0.097
CYP3a4-sub 0.354
CL 8.251
T12 0.704
hERG 0.309
Ames 0.164
ROA 0.9
SkinSen 0.883
Carcinogencity 0.064
EI 0.091
Respiratory 0.986
NR-Aromatase 0.007
Antiviral No
Prediction 0.676601