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

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Chemoinformaics analysis of 1H-PYRROLE


Physiochemical Properties
Molecular Weight 67.091 nRot 0
Heavy Atom Molecular Weight 62.051 nRig 5
Exact Molecular Weight 67.0422 nRing 1
Solubility: LogS 0.429 nHRing 1
Solubility: LogP 0.809 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 10 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 0 APOL 11.114
nHD 1 BPOL 5.58603
Medicinal Chemistry Properties
QED 0.466
Synth 3.428
Natural Product Likeliness -0.132
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.046
HIA 0.008
CACO-2 -4.178
Distribution
MDCK 0.0000332
BBB 0.97
PPB 0.117861
VDSS 1.165
Metabolism
FU 0.791449
CYP1A2-inh 0.671
CYP1A2-sub 0.27
CYP2c19-inh 0.211
CYP2c19-sub 0.612
CYP2c9-inh 0.023
CYP2c9-sub 0.456
CYP2d6-inh 0.116
CYP2d6-sub 0.107
CYP3a4-inh 0.055
CYP3a4-sub 0.221
Excretion
CL 10.379
T12 0.904
Toxicity
hERG 0.053
Ames 0.016
ROA 0.927
SkinSen 0.902
Carcinogencity 0.048
EI 0.995
Respiratory 0.631
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.897075
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A database of all the medicinal plants having PAN India presence.
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