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

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Chemoinformaics analysis of calamenol


Physiochemical Properties
Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.386 nHRing 0
Solubility: LogP 4.555 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0.743
Synth 3.438
Natural Product Likeliness 1.089
NR-PPAR-gamma 0.414
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.04
Pgp-sub 0.006
HIA 0.005
CACO-2 -4.525
Distribution
MDCK 0.0000199
BBB 0.613
PPB 0.982538
VDSS 4.574
Metabolism
FU 0.0214106
CYP1A2-inh 0.511
CYP1A2-sub 0.957
CYP2c19-inh 0.47
CYP2c19-sub 0.943
CYP2c9-inh 0.501
CYP2c9-sub 0.97
CYP2d6-inh 0.066
CYP2d6-sub 0.862
CYP3a4-inh 0.322
CYP3a4-sub 0.75
Excretion
CL 7.707
T12 0.112
Toxicity
hERG 0.017
Ames 0.054
ROA 0.544
SkinSen 0.52
Carcinogencity 0.129
EI 0.726
Respiratory 0.784
NR-Aromatase 0.119
Antiviral Prediction
Antiviral Yes
Prediction 0.774162
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A database of all the medicinal plants having PAN India presence.
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