OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 3-METHYLINDOLE


Physiochemical Properties
Molecular Weight 131.178 nRot 0
Heavy Atom Molecular Weight 122.106 nRig 10
Exact Molecular Weight 131.074 nRing 2
Solubility: LogS -2.407 nHRing 1
Solubility: LogP 2.691 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 0 No. of Arom Bond 10
nHA 0 APOL 22.1311
nHD 1 BPOL 9.59886
Medicinal Chemistry Properties
QED 0.565
Synth 1.747
Natural Product Likeliness -0.326
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.107
HIA 0.004
CACO-2 -4.406
Distribution
MDCK 0.0000161
BBB 0.712
PPB 0.87694
VDSS 1.552
Metabolism
FU 0.138087
CYP1A2-inh 0.983
CYP1A2-sub 0.919
CYP2c19-inh 0.899
CYP2c19-sub 0.618
CYP2c9-inh 0.218
CYP2c9-sub 0.917
CYP2d6-inh 0.765
CYP2d6-sub 0.893
CYP3a4-inh 0.35
CYP3a4-sub 0.254
Excretion
CL 10.096
T12 0.81
Toxicity
hERG 0.024
Ames 0.243
ROA 0.729
SkinSen 0.594
Carcinogencity 0.151
EI 0.994
Respiratory 0.851
NR-Aromatase 0.662
Antiviral Prediction
Antiviral No
Prediction 0.845133
OSADHI

A database of all the medicinal plants having PAN India presence.
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