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

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Chemoinformaics analysis of DIHYDROMICROMELIN B


Physiochemical Properties
Molecular Weight 290.271 nRot 2
Heavy Atom Molecular Weight 276.159 nRig 19
Exact Molecular Weight 290.079 nRing 4
Solubility: LogS -3.298 nHRing 3
Solubility: LogP 1.294 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 39.1971
nHD 1 BPOL 21.8569
Medicinal Chemistry Properties
QED 0.664
Synth 4.048
Natural Product Likeliness 1.717
NR-PPAR-gamma 0.05
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.831
HIA 0.009
CACO-2 -4.957
Distribution
MDCK 0.0000159
BBB 0.45
PPB 0.6222
VDSS 0.964
Metabolism
FU 0.321691
CYP1A2-inh 0.115
CYP1A2-sub 0.965
CYP2c19-inh 0.023
CYP2c19-sub 0.775
CYP2c9-inh 0.012
CYP2c9-sub 0.144
CYP2d6-inh 0.018
CYP2d6-sub 0.685
CYP3a4-inh 0.045
CYP3a4-sub 0.418
Excretion
CL 12.035
T12 0.419
Toxicity
hERG 0.051
Ames 0.556
ROA 0.468
SkinSen 0.191
Carcinogencity 0.882
EI 0.019
Respiratory 0.745
NR-Aromatase 0.637
Antiviral Prediction
Antiviral Yes
Prediction 0.78113
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