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

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Chemoinformaics analysis of Malabathrins A


Physiochemical Properties
Molecular Weight 1361.01 nRot 7
Heavy Atom Molecular Weight 1316.66 nRig 78
Exact Molecular Weight 1360.17 nRing 13
Solubility: LogS -2.027 nHRing 5
Solubility: LogP 3.035 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 142 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 98 No. of Aromatic Carbocycles 8
nHetero 35 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 63 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 48
No. of Oxygen atom 35 No. of Arom Bond 48
nHA 35 APOL 162.619
nHD 22 BPOL 61.5011
Medicinal Chemistry Properties
QED 0.06
Synth 7.773
Natural Product Likeliness 1.078
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.179
Pgp-sub 0
HIA 1
CACO-2 -7.643
Distribution
MDCK 0.00000166
BBB 0
PPB 0.986389
VDSS -0.098
Metabolism
FU 1.24016
CYP1A2-inh 0.004
CYP1A2-sub 0.002
CYP2c19-inh 0.004
CYP2c19-sub 0.009
CYP2c9-inh 0.074
CYP2c9-sub 0.008
CYP2d6-inh 0
CYP2d6-sub 0.043
CYP3a4-inh 0.001
CYP3a4-sub 0.007
Excretion
CL 10.853
T12 0.961
Toxicity
hERG 0.002
Ames 0.04
ROA 0
SkinSen 0.977
Carcinogencity 0.002
EI 0.962
Respiratory 0
NR-Aromatase 0.104
Antiviral Prediction
Antiviral Yes
Prediction 0.706782
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