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

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Chemoinformaics analysis of Cryptostrobin


Physiochemical Properties
Molecular Weight 270.284 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 18
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -3.742 nHRing 1
Solubility: LogP 3.48 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 39.2631
nHD 2 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.835
Synth 2.862
Natural Product Likeliness 1.652
NR-PPAR-gamma 0.941
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0
HIA 0.005
CACO-2 -4.76
Distribution
MDCK 0.0000156
BBB 0.153
PPB 0.9687
VDSS 0.413
Metabolism
FU 0.0174022
CYP1A2-inh 0.873
CYP1A2-sub 0.665
CYP2c19-inh 0.851
CYP2c19-sub 0.159
CYP2c9-inh 0.87
CYP2c9-sub 0.907
CYP2d6-inh 0.846
CYP2d6-sub 0.462
CYP3a4-inh 0.592
CYP3a4-sub 0.213
Excretion
CL 11.443
T12 0.391
Toxicity
hERG 0.039
Ames 0.151
ROA 0.808
SkinSen 0.91
Carcinogencity 0.428
EI 0.94
Respiratory 0.622
NR-Aromatase 0.108
Antiviral Prediction
Antiviral Yes
Prediction 0.703536
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A database of all the medicinal plants having PAN India presence.
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