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

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Chemoinformaics analysis of TAXUSPINE-C


Physiochemical Properties
Molecular Weight 606.712 nRot 6
Heavy Atom Molecular Weight 564.376 nRig 31
Exact Molecular Weight 606.283 nRing 5
Solubility: LogS -4.829 nHRing 0
Solubility: LogP 3.519 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 93.6733
nHD 0 BPOL 53.4187
Medicinal Chemistry Properties
QED 0.19
Synth 6.578
Natural Product Likeliness 2.131
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.005
HIA 0.542
CACO-2 -5.13
Distribution
MDCK 0.0000149
BBB 0.905
PPB 0.669888
VDSS 1.337
Metabolism
FU 0.29148
CYP1A2-inh 0.026
CYP1A2-sub 0.054
CYP2c19-inh 0.142
CYP2c19-sub 0.466
CYP2c9-inh 0.445
CYP2c9-sub 0.241
CYP2d6-inh 0.067
CYP2d6-sub 0.117
CYP3a4-inh 0.493
CYP3a4-sub 0.568
Excretion
CL 4.501
T12 0.038
Toxicity
hERG 0.021
Ames 0.024
ROA 0.994
SkinSen 0.027
Carcinogencity 0.215
EI 0.011
Respiratory 0.101
NR-Aromatase 0.623
Antiviral Prediction
Antiviral Yes
Prediction 0.818885
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A database of all the medicinal plants having PAN India presence.
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