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

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Chemoinformaics analysis of CYMAROL


Physiochemical Properties
Molecular Weight 550.689 nRot 5
Heavy Atom Molecular Weight 504.321 nRig 31
Exact Molecular Weight 550.314 nRing 6
Solubility: LogS -3.098 nHRing 2
Solubility: LogP 1.488 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 87.9905
nHD 4 BPOL 53.9595
Medicinal Chemistry Properties
QED 0.349
Synth 5.476
Natural Product Likeliness 2.716
NR-PPAR-gamma 0.781
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.069
Pgp-sub 0.078
HIA 0.597
CACO-2 -5.48
Distribution
MDCK 0.000029
BBB 0.532
PPB 0.936036
VDSS 1.169
Metabolism
FU 0.0569677
CYP1A2-inh 0.002
CYP1A2-sub 0.932
CYP2c19-inh 0.005
CYP2c19-sub 0.621
CYP2c9-inh 0.018
CYP2c9-sub 0.102
CYP2d6-inh 0.002
CYP2d6-sub 0.251
CYP3a4-inh 0.17
CYP3a4-sub 0.608
Excretion
CL 15.441
T12 0.069
Toxicity
hERG 0.202
Ames 0.06
ROA 0.998
SkinSen 0.223
Carcinogencity 0.731
EI 0.006
Respiratory 0.704
NR-Aromatase 0.907
Antiviral Prediction
Antiviral Yes
Prediction 0.595403
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A database of all the medicinal plants having PAN India presence.
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