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

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Chemoinformaics analysis of EREMOPHILONE


Physiochemical Properties
Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -5.011 nHRing 0
Solubility: LogP 4.202 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 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 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.61
Synth 4.188
Natural Product Likeliness 2.949
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.868
Pgp-sub 0
HIA 0.006
CACO-2 -4.588
Distribution
MDCK 0.0000227
BBB 0.855
PPB 0.854545
VDSS 1.604
Metabolism
FU 0.160649
CYP1A2-inh 0.092
CYP1A2-sub 0.727
CYP2c19-inh 0.322
CYP2c19-sub 0.934
CYP2c9-inh 0.109
CYP2c9-sub 0.414
CYP2d6-inh 0.036
CYP2d6-sub 0.851
CYP3a4-inh 0.301
CYP3a4-sub 0.394
Excretion
CL 12.667
T12 0.156
Toxicity
hERG 0.032
Ames 0.011
ROA 0.041
SkinSen 0.855
Carcinogencity 0.877
EI 0.712
Respiratory 0.95
NR-Aromatase 0.149
Antiviral Prediction
Antiviral Yes
Prediction 0.887672
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A database of all the medicinal plants having PAN India presence.
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