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

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Chemoinformaics analysis of Malabathrin B


Physiochemical Properties
Molecular Weight 1721.19 nRot 9
Heavy Atom Molecular Weight 1668.78 nRig 97
Exact Molecular Weight 1720.16 nRing 14
Solubility: LogS -2.454 nHRing 5
Solubility: LogP 2.519 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 175 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 123 No. of Aromatic Carbocycles 9
nHetero 48 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 75 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 54
No. of Oxygen atom 48 No. of Arom Bond 54
nHA 48 APOL 198.419
nHD 27 BPOL 80.8108
Medicinal Chemistry Properties
QED 0.056
Synth 6.249
Natural Product Likeliness 0.816
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.124
Pgp-sub 0
HIA 1
CACO-2 -7.777
Distribution
MDCK 0.00000341
BBB 0
PPB 0.982156
VDSS -0.216
Metabolism
FU 4.69833
CYP1A2-inh 0.001
CYP1A2-sub 0
CYP2c19-inh 0.001
CYP2c19-sub 0.004
CYP2c9-inh 0.059
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.015
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 10.235
T12 0.987
Toxicity
hERG 0.001
Ames 0.027
ROA 0
SkinSen 0.975
Carcinogencity 0.001
EI 0.966
Respiratory 0
NR-Aromatase 0.068
Antiviral Prediction
Antiviral Yes
Prediction 0.711188
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