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

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Chemoinformaics analysis of Acemannanan


Physiochemical Properties
Molecular Weight 1691.48 nRot 32
Heavy Atom Molecular Weight 1590.68 nRig 57
Exact Molecular Weight 1690.54 nRing 8
Solubility: LogS 0.211 nHRing 8
Solubility: LogP -4.63 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 216 No. of Aliphatic Hetero Cycles 8
No. of Heavy Atom 116 No. of Aromatic Carbocycles 0
nHetero 50 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 8
No. of Carbon atom 66 No. of Saturated Rings 8
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 49 No. of Arom Bond 0
nHA 49 APOL 217.297
nHD 16 BPOL 151.235
Medicinal Chemistry Properties
QED 0.022
Synth 7.881
Natural Product Likeliness 0.487
NR-PPAR-gamma 0.168
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -6.893
Distribution
MDCK 0.0454459
BBB 0.375
PPB -0.20265
VDSS -0.47
Metabolism
FU 0.448507
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.019
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.004
CYP3a4-inh 0.066
CYP3a4-sub 0
Excretion
CL -2.585
T12 0.031
Toxicity
hERG 0.001
Ames 0.024
ROA 0.945
SkinSen 0
Carcinogencity 0.013
EI 0
Respiratory 0
NR-Aromatase 0.025
Antiviral Prediction
Antiviral Yes
Prediction 0.794698
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