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

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Chemoinformaics analysis of Docetaxel trihydrate


Physiochemical Properties
Molecular Weight 861.935 nRot 8
Heavy Atom Molecular Weight 802.463 nRig 38
Exact Molecular Weight 861.378 nRing 6
Solubility: LogS -4.123 nHRing 1
Solubility: LogP 3.354 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 120 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 61 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 59 No. of Saturated Hetero Cycles 1
No. of Carbon atom 43 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 17 No. of Arom Bond 12
nHA 14 APOL 125.885
nHD 5 BPOL 67.5712
Medicinal Chemistry Properties
QED 0.171
Synth 6.098
Natural Product Likeliness 1.6
NR-PPAR-gamma 0.964
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.376
HIA 0.503
CACO-2 -5.325
Distribution
MDCK 0.0000683
BBB 0.033
PPB 0.91487
VDSS 0.959
Metabolism
FU 0.054551
CYP1A2-inh 0.002
CYP1A2-sub 0.051
CYP2c19-inh 0.03
CYP2c19-sub 0.133
CYP2c9-inh 0.132
CYP2c9-sub 0.075
CYP2d6-inh 0.011
CYP2d6-sub 0.106
CYP3a4-inh 0.637
CYP3a4-sub 0.661
Excretion
CL 8.157
T12 0.035
Toxicity
hERG 0.031
Ames 0.027
ROA 0.97
SkinSen 0.016
Carcinogencity 0.028
EI 0.003
Respiratory 0.02
NR-Aromatase 0.836
Antiviral Prediction
Antiviral Yes
Prediction 0.594527
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