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

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Chemoinformaics analysis of Caryachine


Physiochemical Properties
Molecular Weight 325.364 nRot 1
Heavy Atom Molecular Weight 306.212 nRig 1
Exact Molecular Weight 325.131 nRing 5
Solubility: LogS -2.959 nHRing 3
Solubility: LogP 3.253 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 48.7071
nHD 1 BPOL 25.9789
Medicinal Chemistry Properties
QED 0.438
Synth 1.525
Natural Product Likeliness 0.221
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.342
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.342
Distribution
MDCK 0.0000289
BBB 0.961
PPB 0.852792
VDSS 0.544
Metabolism
FU 0.207887
CYP1A2-inh 0.982
CYP1A2-sub 0.673
CYP2c19-inh 0.784
CYP2c19-sub 0.497
CYP2c9-inh 0.552
CYP2c9-sub 0.771
CYP2d6-inh 0.052
CYP2d6-sub 0.129
CYP3a4-inh 0.093
CYP3a4-sub 0.196
Excretion
CL 9.234
T12 0.796
Toxicity
hERG 0.051
Ames 0.008
ROA 0.067
SkinSen 0.842
Carcinogencity 0.243
EI 0.985
Respiratory 0.282
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.771092
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A database of all the medicinal plants having PAN India presence.
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