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

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Chemoinformaics analysis of AESCULITANNIN-C


Physiochemical Properties
Molecular Weight 862.749 nRot 3
Heavy Atom Molecular Weight 828.477 nRig 57
Exact Molecular Weight 862.174 nRing 11
Solubility: LogS -2.545 nHRing 5
Solubility: LogP 3.36 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 63 No. of Aromatic Carbocycles 6
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 18 No. of Arom Bond 36
nHA 18 APOL 112.257
nHD 13 BPOL 42.789
Medicinal Chemistry Properties
QED 0.112
Synth 6.705
Natural Product Likeliness 1.484
NR-PPAR-gamma 0.866
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.101
Pgp-sub 0
HIA 0.994
CACO-2 -6.861
Distribution
MDCK 0.00000399
BBB 0
PPB 0.863387
VDSS 0.153
Metabolism
FU 0.102008
CYP1A2-inh 0.001
CYP1A2-sub 0.078
CYP2c19-inh 0.005
CYP2c19-sub 0.043
CYP2c9-inh 0.122
CYP2c9-sub 0.752
CYP2d6-inh 0
CYP2d6-sub 0.14
CYP3a4-inh 0.061
CYP3a4-sub 0.917
Excretion
CL 7.567
T12 0.083
Toxicity
hERG 0.006
Ames 0.233
ROA 0.887
SkinSen 0.952
Carcinogencity 0.491
EI 0.926
Respiratory 0.014
NR-Aromatase 0.391
Antiviral Prediction
Antiviral Yes
Prediction 0.782156
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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