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

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Chemoinformaics analysis of TAXUSPINE-D


Physiochemical Properties
Molecular Weight 724.8 nRot 8
Heavy Atom Molecular Weight 676.416 nRig 31
Exact Molecular Weight 724.31 nRing 4
Solubility: LogS -4.385 nHRing 0
Solubility: LogP 3.248 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 52 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 107.562
nHD 1 BPOL 63.7779
Medicinal Chemistry Properties
QED 0.171
Synth 6.038
Natural Product Likeliness 2.037
NR-PPAR-gamma 0.102
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.805
HIA 0.946
CACO-2 -5.157
Distribution
MDCK 0.000129468
BBB 0.916
PPB 0.584457
VDSS 1.526
Metabolism
FU 0.190634
CYP1A2-inh 0.014
CYP1A2-sub 0.008
CYP2c19-inh 0.026
CYP2c19-sub 0.07
CYP2c9-inh 0.265
CYP2c9-sub 0.056
CYP2d6-inh 0.076
CYP2d6-sub 0.058
CYP3a4-inh 0.387
CYP3a4-sub 0.531
Excretion
CL 2.714
T12 0.026
Toxicity
hERG 0.004
Ames 0.013
ROA 0.82
SkinSen 0.036
Carcinogencity 0.028
EI 0.007
Respiratory 0.925
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.867507
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