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

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Chemoinformaics analysis of Verodoxin


Physiochemical Properties
Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -3.707 nHRing 0
Solubility: LogP 3.731 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
Medicinal Chemistry Properties
QED 0.606
Synth 5.595
Natural Product Likeliness 2.46
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.159
Pgp-sub 0
HIA 0.012
CACO-2 -4.857
Distribution
MDCK 0.000017
BBB 0.796
PPB 0.909573
VDSS 1.114
Metabolism
FU 0.152039
CYP1A2-inh 0.025
CYP1A2-sub 0.919
CYP2c19-inh 0.448
CYP2c19-sub 0.935
CYP2c9-inh 0.139
CYP2c9-sub 0.506
CYP2d6-inh 0.031
CYP2d6-sub 0.386
CYP3a4-inh 0.777
CYP3a4-sub 0.391
Excretion
CL 11.281
T12 0.361
Toxicity
hERG 0.003
Ames 0.017
ROA 0.255
SkinSen 0.031
Carcinogencity 0.101
EI 0.908
Respiratory 0.981
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.845209
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