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

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Chemoinformaics analysis of AESCULITANNIN-F


Physiochemical Properties
Molecular Weight 1153.02 nRot 6
Heavy Atom Molecular Weight 1104.64 nRig 71
Exact Molecular Weight 1152.25 nRing 13
Solubility: LogS -3.133 nHRing 5
Solubility: LogP 3.558 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 132 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 84 No. of Aromatic Carbocycles 8
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 60 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 48
No. of Oxygen atom 24 No. of Arom Bond 48
nHA 24 APOL 151.454
nHD 19 BPOL 56.8339
Medicinal Chemistry Properties
QED 0.089
Synth 7.042
Natural Product Likeliness 1.304
NR-PPAR-gamma 0.746
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.05
Pgp-sub 0
HIA 1
CACO-2 -7.174
Distribution
MDCK 0.00000165
BBB 0
PPB 0.825581
VDSS -0.029
Metabolism
FU 0.227919
CYP1A2-inh 0
CYP1A2-sub 0.053
CYP2c19-inh 0.006
CYP2c19-sub 0.031
CYP2c9-inh 0.08
CYP2c9-sub 0.93
CYP2d6-inh 0
CYP2d6-sub 0.133
CYP3a4-inh 0.007
CYP3a4-sub 0.92
Excretion
CL 8.259
T12 0.113
Toxicity
hERG 0.002
Ames 0.101
ROA 0.963
SkinSen 0.964
Carcinogencity 0.026
EI 0.939
Respiratory 0.002
NR-Aromatase 0.266
Antiviral Prediction
Antiviral Yes
Prediction 0.745375
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A database of all the medicinal plants having PAN India presence.
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