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

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Chemoinformaics analysis of Furanodiene


Physiochemical Properties
Molecular Weight 216.324 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 216.151 nRing 2
Solubility: LogS -4.965 nHRing 1
Solubility: LogP 5.689 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 39.1879
nHD 0 BPOL 21.8001
Medicinal Chemistry Properties
QED 0.587
Synth 3.791
Natural Product Likeliness 2.631
NR-PPAR-gamma 0.236
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.957
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.606
Distribution
MDCK 0.0000195
BBB 0.168
PPB 0.964117
VDSS 5.401
Metabolism
FU 0.0413571
CYP1A2-inh 0.847
CYP1A2-sub 0.318
CYP2c19-inh 0.798
CYP2c19-sub 0.127
CYP2c9-inh 0.646
CYP2c9-sub 0.743
CYP2d6-inh 0.13
CYP2d6-sub 0.805
CYP3a4-inh 0.529
CYP3a4-sub 0.2
Excretion
CL 13.047
T12 0.32
Toxicity
hERG 0.016
Ames 0.011
ROA 0.28
SkinSen 0.403
Carcinogencity 0.904
EI 0.029
Respiratory 0.162
NR-Aromatase 0.093
Antiviral Prediction
Antiviral Yes
Prediction 0.784433
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A database of all the medicinal plants having PAN India presence.
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