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

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Chemoinformaics analysis of Melitten


Physiochemical Properties
Molecular Weight 2846.51 nRot 97
Heavy Atom Molecular Weight 2615.68 nRig 45
Exact Molecular Weight 2844.75 nRing 3
Solubility: LogS -1.522 nHRing 2
Solubility: LogP 1.521 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 10 No. of Aliphatic Carbocycles Rings 0
Atoms Count 430 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 201 No. of Aromatic Carbocycles 1
nHetero 70 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 229 No. of Saturated Hetero Cycles 1
No. of Carbon atom 131 No. of Saturated Rings 1
No. of Nitrogen atom 39 No. of Arom Atom 9
No. of Oxygen atom 31 No. of Arom Bond 10
nHA 37 APOL 439.228
nHD 41 BPOL 266.008
Medicinal Chemistry Properties
QED 0.017
Synth 9.058
Natural Product Likeliness 0.013
NR-PPAR-gamma 0.301
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 1
HIA 1
CACO-2 -7.205
Distribution
MDCK 0.00000423
BBB 0
PPB 0.493082
VDSS -0.052
Metabolism
FU 0.191125
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.003
CYP2c9-inh 0.003
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0
CYP3a4-inh 0.014
CYP3a4-sub 0
Excretion
CL -2.245
T12 0.354
Toxicity
hERG 0
Ames 0
ROA 0.988
SkinSen 0
Carcinogencity 0
EI 0
Respiratory 0
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.870068
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