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

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Chemoinformaics analysis of Cadalene


Physiochemical Properties
Molecular Weight 198.309 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 198.141 nRing 2
Solubility: LogS -6.096 nHRing 0
Solubility: LogP 5.251 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 0 APOL 37.0523
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.629
Synth 1.866
Natural Product Likeliness 0.058
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.761
Pgp-sub 0.022
HIA 0.01
CACO-2 -4.614
Distribution
MDCK 0.0000161
BBB 0.604
PPB 0.976598
VDSS 1.526
Metabolism
FU 0.0161707
CYP1A2-inh 0.911
CYP1A2-sub 0.946
CYP2c19-inh 0.751
CYP2c19-sub 0.857
CYP2c9-inh 0.597
CYP2c9-sub 0.786
CYP2d6-inh 0.884
CYP2d6-sub 0.935
CYP3a4-inh 0.511
CYP3a4-sub 0.581
Excretion
CL 5.81
T12 0.098
Toxicity
hERG 0.032
Ames 0.661
ROA 0.136
SkinSen 0.269
Carcinogencity 0.72
EI 0.991
Respiratory 0.1
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.567353
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A database of all the medicinal plants having PAN India presence.
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