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

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Chemoinformaics analysis of FICUSEPTINE A


Physiochemical Properties
Molecular Weight 455.507 nRot 5
Heavy Atom Molecular Weight 426.275 nRig 25
Exact Molecular Weight 455.194 nRing 5
Solubility: LogS -2.26 nHRing 2
Solubility: LogP 2.18 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 67.801
nHD 1 BPOL 39.781
Medicinal Chemistry Properties
QED 0.353
Synth 4.162
Natural Product Likeliness 1.595
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 1
HIA 0.573
CACO-2 -5.685
Distribution
MDCK 0.0000369
BBB 0.167
PPB 0.667101
VDSS 1.508
Metabolism
FU 0.35145
CYP1A2-inh 0.039
CYP1A2-sub 0.979
CYP2c19-inh 0.024
CYP2c19-sub 0.942
CYP2c9-inh 0.004
CYP2c9-sub 0.722
CYP2d6-inh 0.007
CYP2d6-sub 0.702
CYP3a4-inh 0.02
CYP3a4-sub 0.935
Excretion
CL 8.038
T12 0.9
Toxicity
hERG 0.034
Ames 0.129
ROA 0.716
SkinSen 0.245
Carcinogencity 0.014
EI 0.018
Respiratory 0.799
NR-Aromatase 0.252
Antiviral Prediction
Antiviral Yes
Prediction 0.76794
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A database of all the medicinal plants having PAN India presence.
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