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


Molecular Weight 186.258 nRot 0
Heavy Atom Molecular Weight 172.146 nRig 15
Exact Molecular Weight 186.116 nRing 3
Solubility: LogS -1.426 nHRing 2
Solubility: LogP 1.925 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 31.5751
nHD 1 BPOL 16.3249
QED 0.668
Synth 2.129
Natural Product Likeliness -0.202
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.526
HIA 0.006
CACO-2 -4.772
MDCK 0.0000189
BBB 0.994
PPB 0.550578
VDSS 2.403
FU 0.379923
CYP1A2-inh 0.687
CYP1A2-sub 0.96
CYP2c19-inh 0.192
CYP2c19-sub 0.931
CYP2c9-inh 0.012
CYP2c9-sub 0.463
CYP2d6-inh 0.907
CYP2d6-sub 0.923
CYP3a4-inh 0.022
CYP3a4-sub 0.824
CL 10.103
T12 0.682
hERG 0.251
Ames 0.046
ROA 0.931
SkinSen 0.894
Carcinogencity 0.119
EI 0.151
Respiratory 0.99
NR-Aromatase 0.007
Antiviral No
Prediction 0.666058