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

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Chemoinformaics analysis of CRISTATIN A


Physiochemical Properties
Molecular Weight 459.634 nRot 7
Heavy Atom Molecular Weight 422.338 nRig 20
Exact Molecular Weight 459.289 nRing 3
Solubility: LogS -2.547 nHRing 2
Solubility: LogP 6.911 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 78.0053
nHD 3 BPOL 40.5647
Medicinal Chemistry Properties
QED 0.344
Synth 3.732
Natural Product Likeliness 1.117
NR-PPAR-gamma 0.651
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.085
Pgp-sub 0.102
HIA 0.116
CACO-2 -5.227
Distribution
MDCK 0.000014
BBB 0.021
PPB 0.973855
VDSS 1.841
Metabolism
FU 0.0170848
CYP1A2-inh 0.399
CYP1A2-sub 0.574
CYP2c19-inh 0.816
CYP2c19-sub 0.068
CYP2c9-inh 0.914
CYP2c9-sub 0.919
CYP2d6-inh 0.9
CYP2d6-sub 0.536
CYP3a4-inh 0.779
CYP3a4-sub 0.745
Excretion
CL 3.597
T12 0.279
Toxicity
hERG 0.048
Ames 0.002
ROA 0.708
SkinSen 0.225
Carcinogencity 0.103
EI 0.013
Respiratory 0.981
NR-Aromatase 0.288
Antiviral Prediction
Antiviral Yes
Prediction 0.900472
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A database of all the medicinal plants having PAN India presence.
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