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

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Chemoinformaics analysis of CAMELLIATANNIN-A


Physiochemical Properties
Molecular Weight 1056.8 nRot 3
Heavy Atom Molecular Weight 1020.51 nRig 64
Exact Molecular Weight 1056.14 nRing 10
Solubility: LogS -3.76 nHRing 4
Solubility: LogP 2.027 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 112 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 76 No. of Aromatic Carbocycles 6
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 49 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 27 No. of Arom Bond 36
nHA 27 APOL 127.489
nHD 18 BPOL 48.2675
Medicinal Chemistry Properties
QED 0.069
Synth 7.14
Natural Product Likeliness 1.321
NR-PPAR-gamma 0.051
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.228
Pgp-sub 0
HIA 1
CACO-2 -7.356
Distribution
MDCK 0.00000239
BBB 0
PPB 0.917839
VDSS 0.168
Metabolism
FU 0.539435
CYP1A2-inh 0.005
CYP1A2-sub 0.008
CYP2c19-inh 0.002
CYP2c19-sub 0.019
CYP2c9-inh 0.131
CYP2c9-sub 0.023
CYP2d6-inh 0
CYP2d6-sub 0.071
CYP3a4-inh 0.002
CYP3a4-sub 0.014
Excretion
CL 8.738
T12 0.874
Toxicity
hERG 0.003
Ames 0.082
ROA 0.002
SkinSen 0.954
Carcinogencity 0.003
EI 0.927
Respiratory 0
NR-Aromatase 0.236
Antiviral Prediction
Antiviral Yes
Prediction 0.721424
OSADHI

A database of all the medicinal plants having PAN India presence.
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