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

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Chemoinformaics analysis of LEPTORUMOL


Physiochemical Properties
Molecular Weight 206.197 nRot 0
Heavy Atom Molecular Weight 196.117 nRig 12
Exact Molecular Weight 206.058 nRing 2
Solubility: LogS -2.109 nHRing 1
Solubility: LogP 1.594 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 28.2459
nHD 2 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.689
Synth 2.719
Natural Product Likeliness 1.663
NR-PPAR-gamma 0.917
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.028
HIA 0.011
CACO-2 -4.904
Distribution
MDCK 0.0000109
BBB 0.033
PPB 0.941818
VDSS 0.592
Metabolism
FU 0.0754791
CYP1A2-inh 0.922
CYP1A2-sub 0.907
CYP2c19-inh 0.129
CYP2c19-sub 0.148
CYP2c9-inh 0.374
CYP2c9-sub 0.694
CYP2d6-inh 0.495
CYP2d6-sub 0.248
CYP3a4-inh 0.164
CYP3a4-sub 0.183
Excretion
CL 8.034
T12 0.84
Toxicity
hERG 0.021
Ames 0.191
ROA 0.505
SkinSen 0.908
Carcinogencity 0.711
EI 0.894
Respiratory 0.252
NR-Aromatase 0.614
Antiviral Prediction
Antiviral No
Prediction 0.691333
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A database of all the medicinal plants having PAN India presence.
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