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

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Chemoinformaics analysis of Paclitaxel


Physiochemical Properties
Molecular Weight 853.918 nRot 10
Heavy Atom Molecular Weight 802.51 nRig 44
Exact Molecular Weight 853.331 nRing 7
Solubility: LogS -3.948 nHRing 1
Solubility: LogP 3.114 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 113 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 62 No. of Aromatic Carbocycles 3
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 51 No. of Saturated Hetero Cycles 1
No. of Carbon atom 47 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 14 No. of Arom Bond 18
nHA 14 APOL 124.824
nHD 4 BPOL 65.6216
Medicinal Chemistry Properties
QED 0.168
Synth 6.029
Natural Product Likeliness 1.622
NR-PPAR-gamma 0.977
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.952
HIA 0.376
CACO-2 -5.377
Distribution
MDCK 0.0000384
BBB 0.033
PPB 0.981621
VDSS 0.565
Metabolism
FU 0.0445068
CYP1A2-inh 0.008
CYP1A2-sub 0.031
CYP2c19-inh 0.108
CYP2c19-sub 0.066
CYP2c9-inh 0.618
CYP2c9-sub 0.084
CYP2d6-inh 0.015
CYP2d6-sub 0.082
CYP3a4-inh 0.733
CYP3a4-sub 0.606
Excretion
CL 2.993
T12 0.025
Toxicity
hERG 0.036
Ames 0.01
ROA 0.989
SkinSen 0.022
Carcinogencity 0.033
EI 0.004
Respiratory 0.014
NR-Aromatase 0.849
Antiviral Prediction
Antiviral Yes
Prediction 0.934606
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A database of all the medicinal plants having PAN India presence.
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