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

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Chemoinformaics analysis of (+)-Totarol


Physiochemical Properties
Molecular Weight 286.459 nRot 1
Heavy Atom Molecular Weight 256.219 nRig 16
Exact Molecular Weight 286.23 nRing 3
Solubility: LogS -6.191 nHRing 0
Solubility: LogP 6.108 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 54.2058
nHD 1 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.718
Synth 3.436
Natural Product Likeliness 2.366
NR-PPAR-gamma 0.877
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.85
Pgp-sub 0
HIA 0.017
CACO-2 -4.932
Distribution
MDCK 0.0000119
BBB 0.369
PPB 0.991032
VDSS 3.832
Metabolism
FU 0.0177258
CYP1A2-inh 0.216
CYP1A2-sub 0.874
CYP2c19-inh 0.48
CYP2c19-sub 0.944
CYP2c9-inh 0.208
CYP2c9-sub 0.948
CYP2d6-inh 0.509
CYP2d6-sub 0.906
CYP3a4-inh 0.29
CYP3a4-sub 0.448
Excretion
CL 4.061
T12 0.068
Toxicity
hERG 0.01
Ames 0.043
ROA 0.217
SkinSen 0.852
Carcinogencity 0.028
EI 0.923
Respiratory 0.892
NR-Aromatase 0.853
Antiviral Prediction
Antiviral No
Prediction 0.826593
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A database of all the medicinal plants having PAN India presence.
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