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

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Chemoinformaics analysis of Colfosceril palmitate


Physiochemical Properties
Molecular Weight 734.053 nRot 38
Heavy Atom Molecular Weight 653.413 nRig 3
Exact Molecular Weight 733.562 nRing 0
Solubility: LogS -4.063 nHRing 0
Solubility: LogP 9.177 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 130 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 131.289
nHD 0 BPOL 100.793
Medicinal Chemistry Properties
QED 0.027
Synth 3.912
Natural Product Likeliness 0.454
NR-PPAR-gamma 0.068
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.999
HIA 0.932
CACO-2 -5.266
Distribution
MDCK 0.0000083
BBB 0
PPB 1.00087
VDSS 0.13
Metabolism
FU 0.0193416
CYP1A2-inh 0.032
CYP1A2-sub 0.293
CYP2c19-inh 0.251
CYP2c19-sub 0.092
CYP2c9-inh 0.093
CYP2c9-sub 0.988
CYP2d6-inh 0.135
CYP2d6-sub 0.144
CYP3a4-inh 0.44
CYP3a4-sub 0.01
Excretion
CL 3.239
T12 0.628
Toxicity
hERG 0.908
Ames 0.179
ROA 0.051
SkinSen 0.962
Carcinogencity 0.08
EI 0.014
Respiratory 0.666
NR-Aromatase 0.743
Antiviral Prediction
Antiviral Yes
Prediction 0.803366
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