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

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Chemoinformaics analysis of Molludistin


Physiochemical Properties
Molecular Weight 416.382 nRot 3
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -4.089 nHRing 2
Solubility: LogP 1.814 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 55.6239
nHD 5 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.422
Synth 3.838
Natural Product Likeliness 1.892
NR-PPAR-gamma 0.892
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.984
HIA 0.487
CACO-2 -5.511
Distribution
MDCK 0.00000849
BBB 0.046
PPB 0.858887
VDSS 0.97
Metabolism
FU 0.138159
CYP1A2-inh 0.128
CYP1A2-sub 0.439
CYP2c19-inh 0.031
CYP2c19-sub 0.063
CYP2c9-inh 0.065
CYP2c9-sub 0.829
CYP2d6-inh 0.083
CYP2d6-sub 0.204
CYP3a4-inh 0.077
CYP3a4-sub 0.05
Excretion
CL 5.479
T12 0.462
Toxicity
hERG 0.052
Ames 0.792
ROA 0.083
SkinSen 0.292
Carcinogencity 0.381
EI 0.03
Respiratory 0.268
NR-Aromatase 0.921
Antiviral Prediction
Antiviral Yes
Prediction 0.938258
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A database of all the medicinal plants having PAN India presence.
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