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

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Chemoinformaics analysis of Cadabicine


Physiochemical Properties
Molecular Weight 435.524 nRot 0
Heavy Atom Molecular Weight 406.292 nRig 33
Exact Molecular Weight 435.216 nRing 4
Solubility: LogS -3.486 nHRing 2
Solubility: LogP 2.525 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 67.595
nHD 4 BPOL 34.275
Medicinal Chemistry Properties
QED 0.509
Synth 4.915
Natural Product Likeliness 1.752
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.972
Pgp-sub 0.997
HIA 0.402
CACO-2 -5.676
Distribution
MDCK 0.0000186
BBB 0.273
PPB 0.885524
VDSS 2.045
Metabolism
FU 0.106767
CYP1A2-inh 0.197
CYP1A2-sub 0.118
CYP2c19-inh 0.19
CYP2c19-sub 0.104
CYP2c9-inh 0.135
CYP2c9-sub 0.585
CYP2d6-inh 0.322
CYP2d6-sub 0.887
CYP3a4-inh 0.086
CYP3a4-sub 0.257
Excretion
CL 5.937
T12 0.731
Toxicity
hERG 0.636
Ames 0.948
ROA 0.788
SkinSen 0.96
Carcinogencity 0.06
EI 0.011
Respiratory 0.94
NR-Aromatase 0.724
Antiviral Prediction
Antiviral Yes
Prediction 0.711044
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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