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

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Chemoinformaics analysis of Triphenylphosphine


Physiochemical Properties
Molecular Weight 262.292 nRot 3
Heavy Atom Molecular Weight 247.172 nRig 18
Exact Molecular Weight 262.091 nRing 3
Solubility: LogS -5.776 nHRing 0
Solubility: LogP 5.515 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 3
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 0 No. of Arom Bond 18
nHA 0 APOL 43.6919
nHD 0 BPOL 20.9281
Medicinal Chemistry Properties
QED 0.634
Synth 1.654
Natural Product Likeliness -0.009
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 1
HIA 0.013
CACO-2 -4.347
Distribution
MDCK 0.0000925
BBB 0.706
PPB 0.985135
VDSS 0.476
Metabolism
FU 0.0163064
CYP1A2-inh 0.759
CYP1A2-sub 0.216
CYP2c19-inh 0.024
CYP2c19-sub 0.3
CYP2c9-inh 0.01
CYP2c9-sub 0.042
CYP2d6-inh 0.02
CYP2d6-sub 0.077
CYP3a4-inh 0.01
CYP3a4-sub 0.281
Excretion
CL 0.771
T12 0.218
Toxicity
hERG 0.038
Ames 0.016
ROA 0.1
SkinSen 0.692
Carcinogencity 0.017
EI 0.996
Respiratory 0.009
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.666447
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