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

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Chemoinformaics analysis of DIPHENYLAMINE


Physiochemical Properties
Molecular Weight 169.227 nRot 2
Heavy Atom Molecular Weight 158.139 nRig 12
Exact Molecular Weight 169.089 nRing 2
Solubility: LogS -3.898 nHRing 0
Solubility: LogP 3.63 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 1 APOL 28.4747
nHD 1 BPOL 11.6053
Medicinal Chemistry Properties
QED 0.726
Synth 1.084
Natural Product Likeliness -0.658
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.041
HIA 0.036
CACO-2 -4.293
Distribution
MDCK 0.0000181
BBB 0.564
PPB 0.954935
VDSS 4.538
Metabolism
FU 0.0378393
CYP1A2-inh 0.991
CYP1A2-sub 0.458
CYP2c19-inh 0.831
CYP2c19-sub 0.205
CYP2c9-inh 0.388
CYP2c9-sub 0.144
CYP2d6-inh 0.439
CYP2d6-sub 0.218
CYP3a4-inh 0.058
CYP3a4-sub 0.283
Excretion
CL 9.089
T12 0.659
Toxicity
hERG 0.092
Ames 0.043
ROA 0.154
SkinSen 0.947
Carcinogencity 0.361
EI 0.986
Respiratory 0.386
NR-Aromatase 0.788
Antiviral Prediction
Antiviral No
Prediction 0.667298
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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