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

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Chemoinformaics analysis of Pseudoanisatin


Physiochemical Properties
Molecular Weight 298.335 nRot 0
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 298.142 nRing 3
Solubility: LogS -2.961 nHRing 1
Solubility: LogP 0.854 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 44.5314
nHD 3 BPOL 25.5426
Medicinal Chemistry Properties
QED 0.534
Synth 5.764
Natural Product Likeliness 3.251
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.541
HIA 0.028
CACO-2 -5.395
Distribution
MDCK 0.0000141
BBB 0.957
PPB 0.313185
VDSS 0.465
Metabolism
FU 0.763504
CYP1A2-inh 0.009
CYP1A2-sub 0.821
CYP2c19-inh 0.019
CYP2c19-sub 0.796
CYP2c9-inh 0.014
CYP2c9-sub 0.057
CYP2d6-inh 0.002
CYP2d6-sub 0.093
CYP3a4-inh 0.125
CYP3a4-sub 0.484
Excretion
CL 2.628
T12 0.789
Toxicity
hERG 0.028
Ames 0.092
ROA 0.931
SkinSen 0.124
Carcinogencity 0.338
EI 0.028
Respiratory 0.428
NR-Aromatase 0.84
Antiviral Prediction
Antiviral Yes
Prediction 0.809649
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