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

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Chemoinformaics analysis of Umbellulon


Physiochemical Properties
Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 15
Exact Molecular Weight 150.104 nRing 2
Solubility: LogS -5.37 nHRing 0
Solubility: LogP 5.163 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.441
Synth 2.435
Natural Product Likeliness 1.349
NR-PPAR-gamma 0.911
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.943
Pgp-sub 0.015
HIA 0.011
CACO-2 -4.788
Distribution
MDCK 0.0000224
BBB 0.061
PPB 0.961596
VDSS 0.805
Metabolism
FU 0.0386353
CYP1A2-inh 0.913
CYP1A2-sub 0.918
CYP2c19-inh 0.959
CYP2c19-sub 0.583
CYP2c9-inh 0.903
CYP2c9-sub 0.921
CYP2d6-inh 0.581
CYP2d6-sub 0.878
CYP3a4-inh 0.688
CYP3a4-sub 0.279
Excretion
CL 11.738
T12 0.321
Toxicity
hERG 0.053
Ames 0.291
ROA 0.466
SkinSen 0.852
Carcinogencity 0.42
EI 0.139
Respiratory 0.921
NR-Aromatase 0.81
Antiviral Prediction
Antiviral No
Prediction 0.926823
OSADHI

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