Chemoinformaics analysis of indole-3-butyric-acid


Molecular Weight 74.123 nRot 1
Heavy Atom Molecular Weight 64.043 nRig 10
Exact Molecular Weight 74.0732 nRing 0
Solubility: LogS -3.026 nHRing 0
Solubility: LogP 3.584 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 14.1499
nHD 1 BPOL 10.0321
QED 0.551
Synth 3.217
Natural Product Likeliness 1.579
NR-PPAR-gamma 0.462
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.23
HIA 0.007
CACO-2 -4.458
MDCK 0.0000267
BBB 0.814
PPB 0.917392
VDSS 1.234
FU 0.0749325
CYP1A2-inh 0.635
CYP1A2-sub 0.437
CYP2c19-inh 0.218
CYP2c19-sub 0.232
CYP2c9-inh 0.126
CYP2c9-sub 0.845
CYP2d6-inh 0.013
CYP2d6-sub 0.238
CYP3a4-inh 0.033
CYP3a4-sub 0.113
CL 12.812
T12 0.49
hERG 0.016
Ames 0.008
ROA 0.013
SkinSen 0.941
Carcinogencity 0.634
EI 0.985
Respiratory 0.097
NR-Aromatase 0.037
Antiviral No
Prediction 0.944376