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

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Chemoinformaics analysis of Cerebrin


Physiochemical Properties
Molecular Weight 730.213 nRot 40
Heavy Atom Molecular Weight 638.485 nRig 25
Exact Molecular Weight 729.685 nRing 0
Solubility: LogS -3.672 nHRing 0
Solubility: LogP 3.243 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 142 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 91 No. of Saturated Hetero Cycles 0
No. of Carbon atom 44 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 140.07
nHD 6 BPOL 91.5898
Medicinal Chemistry Properties
QED 0.862
Synth 6.283
Natural Product Likeliness 1.409
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.923
HIA 0.005
CACO-2 -4.751
Distribution
MDCK 0.0000383
BBB 0.994
PPB 0.835329
VDSS 2.826
Metabolism
FU 0.152232
CYP1A2-inh 0.092
CYP1A2-sub 0.953
CYP2c19-inh 0.181
CYP2c19-sub 0.94
CYP2c9-inh 0.175
CYP2c9-sub 0.147
CYP2d6-inh 0.91
CYP2d6-sub 0.897
CYP3a4-inh 0.676
CYP3a4-sub 0.921
Excretion
CL 16.399
T12 0.115
Toxicity
hERG 0.112
Ames 0.682
ROA 0.912
SkinSen 0.886
Carcinogencity 0.909
EI 0.013
Respiratory 0.888
NR-Aromatase 0.175
Antiviral Prediction
Antiviral Yes
Prediction 0.555314
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A database of all the medicinal plants having PAN India presence.
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