Chemoinformaics analysis of INDOLE-3-CARBOXYALDEHYDE


Molecular Weight 145.161 nRot 1
Heavy Atom Molecular Weight 138.105 nRig 11
Exact Molecular Weight 145.053 nRing 2
Solubility: LogS -2.563 nHRing 1
Solubility: LogP 2.02 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 1 APOL 21.5996
nHD 1 BPOL 8.46045
QED 0.611
Synth 1.978
Natural Product Likeliness 0.095
NR-PPAR-gamma 0.04
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.492
MDCK 0.00000989
BBB 0.899
PPB 0.816419
VDSS 1.172
FU 0.191707
CYP1A2-inh 0.977
CYP1A2-sub 0.45
CYP2c19-inh 0.559
CYP2c19-sub 0.285
CYP2c9-inh 0.12
CYP2c9-sub 0.911
CYP2d6-inh 0.081
CYP2d6-sub 0.782
CYP3a4-inh 0.105
CYP3a4-sub 0.182
CL 6.548
T12 0.798
hERG 0.014
Ames 0.095
ROA 0.465
SkinSen 0.878
Carcinogencity 0.25
EI 0.994
Respiratory 0.977
NR-Aromatase 0.669
Antiviral No
Prediction 0.745935