Chemoinformaics analysis of 9H-PYRIDO[3,4-B]INDOL-1-YLMETHANOL


Molecular Weight 198.225 nRot 1
Heavy Atom Molecular Weight 188.145 nRig 2
Exact Molecular Weight 198.079 nRing 3
Solubility: LogS -6.598 nHRing 2
Solubility: LogP 9.494 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 12 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 29.7099
nHD 2 BPOL 11.7421
QED 0.163
Synth 2.084
Natural Product Likeliness 0.669
NR-PPAR-gamma 0.972
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -5.099
MDCK 0.0000149
BBB 0.016
PPB 0.992258
VDSS 1.551
FU 0.00918747
CYP1A2-inh 0.158
CYP1A2-sub 0.156
CYP2c19-inh 0.239
CYP2c19-sub 0.054
CYP2c9-inh 0.087
CYP2c9-sub 0.994
CYP2d6-inh 0.02
CYP2d6-sub 0.038
CYP3a4-inh 0.102
CYP3a4-sub 0.008
CL 2.711
T12 0.24
hERG 0.125
Ames 0.004
ROA 0.009
SkinSen 0.965
Carcinogencity 0.05
EI 0.926
Respiratory 0.597
NR-Aromatase 0.219
Antiviral No
Prediction 0.61306