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

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Chemoinformaics analysis of Assamicin


Physiochemical Properties
Molecular Weight 1277.41 nRot 16
Heavy Atom Molecular Weight 1180.64 nRig 54
Exact Molecular Weight 1276.61 nRing 9
Solubility: LogS -2.077 nHRing 4
Solubility: LogP -0.426 No. of Aliphatic Rings 9
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 185 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 89 No. of Aromatic Carbocycles 0
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 4
No. of Carbon atom 61 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 28 No. of Arom Bond 0
nHA 27 APOL 188.338
nHD 15 BPOL 116.272
Medicinal Chemistry Properties
QED 0.033
Synth 7.469
Natural Product Likeliness 2.32
NR-PPAR-gamma 0.897
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.89
Pgp-sub 0.436
HIA 1
CACO-2 -6.407
Distribution
MDCK 0.000918014
BBB 0.103
PPB 0.43407
VDSS -0.176
Metabolism
FU 0.15329
CYP1A2-inh 0
CYP1A2-sub 0.023
CYP2c19-inh 0
CYP2c19-sub 0.07
CYP2c9-inh 0
CYP2c9-sub 0.025
CYP2d6-inh 0
CYP2d6-sub 0.044
CYP3a4-inh 0.018
CYP3a4-sub 0.001
Excretion
CL 0.154
T12 0.028
Toxicity
hERG 0.002
Ames 0.047
ROA 0.321
SkinSen 0
Carcinogencity 0.012
EI 0.001
Respiratory 0.021
NR-Aromatase 0.745
Antiviral Prediction
Antiviral Yes
Prediction 0.821921
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