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

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Chemoinformaics analysis of Cassyformine


Physiochemical Properties
Molecular Weight 341.363 nRot 2
Heavy Atom Molecular Weight 322.211 nRig 24
Exact Molecular Weight 341.126 nRing 5
Solubility: LogS -1.737 nHRing 2
Solubility: LogP 2.005 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 49.5091
nHD 2 BPOL 26.5749
Medicinal Chemistry Properties
QED 0.875
Synth 3.468
Natural Product Likeliness 1.955
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.84
HIA 0.002
CACO-2 -4.929
Distribution
MDCK 0.000017
BBB 0.686
PPB 0.936287
VDSS 1.595
Metabolism
FU 0.0731886
CYP1A2-inh 0.376
CYP1A2-sub 0.831
CYP2c19-inh 0.187
CYP2c19-sub 0.817
CYP2c9-inh 0.008
CYP2c9-sub 0.781
CYP2d6-inh 0.25
CYP2d6-sub 0.906
CYP3a4-inh 0.336
CYP3a4-sub 0.874
Excretion
CL 5.496
T12 0.176
Toxicity
hERG 0.462
Ames 0.476
ROA 0.678
SkinSen 0.354
Carcinogencity 0.152
EI 0.009
Respiratory 0.878
NR-Aromatase 0.445
Antiviral Prediction
Antiviral Yes
Prediction 0.810875
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A database of all the medicinal plants having PAN India presence.
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