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

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Chemoinformaics analysis of CERESIN


Physiochemical Properties
Molecular Weight 442.728 nRot 0
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -4.436 nHRing 0
Solubility: LogP 6.88 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 1 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.423
Synth 4.957
Natural Product Likeliness 2.818
NR-PPAR-gamma 0.351
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.089
Pgp-sub 0
HIA 0.056
CACO-2 -5.126
Distribution
MDCK 0.00000702
BBB 0.965
PPB 0.988751
VDSS 1.372
Metabolism
FU 0.0241297
CYP1A2-inh 0.01
CYP1A2-sub 0.622
CYP2c19-inh 0.036
CYP2c19-sub 0.96
CYP2c9-inh 0.068
CYP2c9-sub 0.206
CYP2d6-inh 0.029
CYP2d6-sub 0.478
CYP3a4-inh 0.141
CYP3a4-sub 0.356
Excretion
CL 16.441
T12 0.041
Toxicity
hERG 0.017
Ames 0.03
ROA 0.654
SkinSen 0.612
Carcinogencity 0.012
EI 0.769
Respiratory 0.962
NR-Aromatase 0.73
Antiviral Prediction
Antiviral No
Prediction 0.806992
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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