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

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Chemoinformaics analysis of OCHROLIFUANINE A


Physiochemical Properties
Molecular Weight 438.619 nRot 3
Heavy Atom Molecular Weight 404.347 nRig 35
Exact Molecular Weight 438.278 nRing 7
Solubility: LogS -4.139 nHRing 5
Solubility: LogP 5.616 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 0 No. of Arom Bond 20
nHA 2 APOL 75.501
nHD 3 BPOL 37.529
Medicinal Chemistry Properties
QED 0.374
Synth 3.976
Natural Product Likeliness 0.909
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.701
Pgp-sub 1
HIA 0.005
CACO-2 -5.607
Distribution
MDCK 0.0000069
BBB 0.955
PPB 0.925793
VDSS 3.31
Metabolism
FU 0.0284416
CYP1A2-inh 0.396
CYP1A2-sub 0.936
CYP2c19-inh 0.537
CYP2c19-sub 0.49
CYP2c9-inh 0.039
CYP2c9-sub 0.082
CYP2d6-inh 0.95
CYP2d6-sub 0.94
CYP3a4-inh 0.25
CYP3a4-sub 0.915
Excretion
CL 3.905
T12 0.203
Toxicity
hERG 0.981
Ames 0.349
ROA 0.967
SkinSen 0.909
Carcinogencity 0.101
EI 0.011
Respiratory 0.983
NR-Aromatase 0.777
Antiviral Prediction
Antiviral No
Prediction 0.541734
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