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

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Chemoinformaics analysis of Phosphatidic acid


Physiochemical Properties
Molecular Weight 648.903 nRot 34
Heavy Atom Molecular Weight 579.351 nRig 4
Exact Molecular Weight 648.473 nRing 0
Solubility: LogS -4.837 nHRing 0
Solubility: LogP 9.979 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 113 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 69 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 6 APOL 114.505
nHD 2 BPOL 84.8733
Medicinal Chemistry Properties
QED 0.042
Synth 3.467
Natural Product Likeliness 0.322
NR-PPAR-gamma 0.163
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -5.164
Distribution
MDCK 0.00000526
BBB 0.004
PPB 0.984755
VDSS 1.285
Metabolism
FU 0.0118449
CYP1A2-inh 0.048
CYP1A2-sub 0.12
CYP2c19-inh 0.232
CYP2c19-sub 0.038
CYP2c9-inh 0.057
CYP2c9-sub 0.992
CYP2d6-inh 0.021
CYP2d6-sub 0.01
CYP3a4-inh 0.299
CYP3a4-sub 0.009
Excretion
CL 2.091
T12 0.323
Toxicity
hERG 0.324
Ames 0.006
ROA 0.001
SkinSen 0.98
Carcinogencity 0.181
EI 0.784
Respiratory 0.423
NR-Aromatase 0.034
Antiviral Prediction
Antiviral No
Prediction 0.680788
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