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

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Chemoinformaics analysis of Derricidin


Physiochemical Properties
Molecular Weight 308.377 nRot 6
Heavy Atom Molecular Weight 288.217 nRig 15
Exact Molecular Weight 308.141 nRing 2
Solubility: LogS -5.565 nHRing 0
Solubility: LogP 5.168 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 49.1419
nHD 1 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.48
Synth 2.188
Natural Product Likeliness 0.699
NR-PPAR-gamma 0.879
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.051
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.775
Distribution
MDCK 0.0000141
BBB 0.061
PPB 1.01635
VDSS 0.667
Metabolism
FU 0.0108893
CYP1A2-inh 0.971
CYP1A2-sub 0.111
CYP2c19-inh 0.961
CYP2c19-sub 0.066
CYP2c9-inh 0.906
CYP2c9-sub 0.949
CYP2d6-inh 0.745
CYP2d6-sub 0.866
CYP3a4-inh 0.568
CYP3a4-sub 0.204
Excretion
CL 12.383
T12 0.113
Toxicity
hERG 0.072
Ames 0.842
ROA 0.025
SkinSen 0.919
Carcinogencity 0.707
EI 0.975
Respiratory 0.426
NR-Aromatase 0.737
Antiviral Prediction
Antiviral No
Prediction 0.787494
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A database of all the medicinal plants having PAN India presence.
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