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

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Chemoinformaics analysis of FILICENE


Physiochemical Properties
Molecular Weight 410.73 nRot 1
Heavy Atom Molecular Weight 360.33 nRig 25
Exact Molecular Weight 410.391 nRing 5
Solubility: LogS -7.032 nHRing 0
Solubility: LogP 8.039 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 83.4397
nHD 0 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.378
Synth 4.69
Natural Product Likeliness 2.599
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.033
Pgp-sub 0
HIA 0.011
CACO-2 -4.98
Distribution
MDCK 0.00000586
BBB 0.081
PPB 0.988278
VDSS 3.179
Metabolism
FU 0.0161132
CYP1A2-inh 0.024
CYP1A2-sub 0.473
CYP2c19-inh 0.064
CYP2c19-sub 0.98
CYP2c9-inh 0.054
CYP2c9-sub 0.184
CYP2d6-inh 0.072
CYP2d6-sub 0.436
CYP3a4-inh 0.126
CYP3a4-sub 0.723
Excretion
CL 20.646
T12 0.01
Toxicity
hERG 0.016
Ames 0.029
ROA 0.098
SkinSen 0.646
Carcinogencity 0.019
EI 0.835
Respiratory 0.409
NR-Aromatase 0.45
Antiviral Prediction
Antiviral No
Prediction 0.636794
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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