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

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Chemoinformaics analysis of Curcuphenol


Physiochemical Properties
Molecular Weight 218.34 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -3.086 nHRing 0
Solubility: LogP 3.884 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 40.5214
nHD 1 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.868
Synth 1.993
Natural Product Likeliness -0.083
NR-PPAR-gamma 0.911
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.728
Distribution
MDCK 0.0000214
BBB 0.241
PPB 0.944134
VDSS 0.296
Metabolism
FU 0.0147388
CYP1A2-inh 0.207
CYP1A2-sub 0.146
CYP2c19-inh 0.129
CYP2c19-sub 0.061
CYP2c9-inh 0.403
CYP2c9-sub 0.53
CYP2d6-inh 0.037
CYP2d6-sub 0.107
CYP3a4-inh 0.036
CYP3a4-sub 0.046
Excretion
CL 1.139
T12 0.431
Toxicity
hERG 0.176
Ames 0.003
ROA 0.56
SkinSen 0.25
Carcinogencity 0.072
EI 0.867
Respiratory 0.92
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.833341
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A database of all the medicinal plants having PAN India presence.
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