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

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Chemoinformaics analysis of 1H-INDOL-3-OL


Physiochemical Properties
Molecular Weight 133.15 nRot 0
Heavy Atom Molecular Weight 126.094 nRig 10
Exact Molecular Weight 133.053 nRing 2
Solubility: LogS -1.869 nHRing 1
Solubility: LogP 1.772 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 8 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 19.9296
nHD 2 BPOL 7.59245
Medicinal Chemistry Properties
QED 0.565
Synth 2.002
Natural Product Likeliness 0.339
NR-PPAR-gamma 0.034
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.489
Distribution
MDCK 0.0000129
BBB 0.43
PPB 0.794998
VDSS 0.904
Metabolism
FU 0.171226
CYP1A2-inh 0.937
CYP1A2-sub 0.763
CYP2c19-inh 0.539
CYP2c19-sub 0.171
CYP2c9-inh 0.165
CYP2c9-sub 0.93
CYP2d6-inh 0.669
CYP2d6-sub 0.873
CYP3a4-inh 0.089
CYP3a4-sub 0.169
Excretion
CL 12.062
T12 0.889
Toxicity
hERG 0.017
Ames 0.244
ROA 0.961
SkinSen 0.902
Carcinogencity 0.134
EI 0.993
Respiratory 0.956
NR-Aromatase 0.796
Antiviral Prediction
Antiviral No
Prediction 0.789361
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