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

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Chemoinformaics analysis of Lantanilic acid


Physiochemical Properties
Molecular Weight 568.795 nRot 3
Heavy Atom Molecular Weight 516.379 nRig 32
Exact Molecular Weight 568.376 nRing 7
Solubility: LogS -5.028 nHRing 2
Solubility: LogP 5.915 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 93 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 97.9352
nHD 2 BPOL 57.3748
Medicinal Chemistry Properties
QED 0.215
Synth 6.475
Natural Product Likeliness 3.335
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.116
CACO-2 -5.286
Distribution
MDCK 0.0000184
BBB 0.996
PPB 0.975868
VDSS 1.04
Metabolism
FU 0.0418539
CYP1A2-inh 0.005
CYP1A2-sub 0.551
CYP2c19-inh 0.115
CYP2c19-sub 0.925
CYP2c9-inh 0.368
CYP2c9-sub 0.245
CYP2d6-inh 0.029
CYP2d6-sub 0.31
CYP3a4-inh 0.396
CYP3a4-sub 0.57
Excretion
CL 7.594
T12 0.012
Toxicity
hERG 0.002
Ames 0.015
ROA 0.151
SkinSen 0.019
Carcinogencity 0.193
EI 0.08
Respiratory 0.978
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.694759
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