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

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Chemoinformaics analysis of Densiflorine


Physiochemical Properties
Molecular Weight 397.427 nRot 6
Heavy Atom Molecular Weight 374.243 nRig 22
Exact Molecular Weight 397.153 nRing 4
Solubility: LogS -5.248 nHRing 1
Solubility: LogP 2.76 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 57.9882
nHD 0 BPOL 33.4638
Medicinal Chemistry Properties
QED 0.694
Synth 3.203
Natural Product Likeliness 0.529
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.245
Pgp-sub 0.007
HIA 0.002
CACO-2 -4.74
Distribution
MDCK 0.0000183
BBB 0.79
PPB 0.923202
VDSS 2.209
Metabolism
FU 0.0432371
CYP1A2-inh 0.747
CYP1A2-sub 0.935
CYP2c19-inh 0.053
CYP2c19-sub 0.953
CYP2c9-inh 0.059
CYP2c9-sub 0.8
CYP2d6-inh 0.818
CYP2d6-sub 0.918
CYP3a4-inh 0.96
CYP3a4-sub 0.903
Excretion
CL 5.724
T12 0.106
Toxicity
hERG 0.435
Ames 0.04
ROA 0.662
SkinSen 0.088
Carcinogencity 0.186
EI 0.006
Respiratory 0.939
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.779782
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A database of all the medicinal plants having PAN India presence.
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