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

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Chemoinformaics analysis of Abietal


Physiochemical Properties
Molecular Weight 286.459 nRot 2
Heavy Atom Molecular Weight 256.219 nRig 18
Exact Molecular Weight 286.23 nRing 3
Solubility: LogS -3.407 nHRing 0
Solubility: LogP 2.716 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 54.2058
nHD 0 BPOL 30.9642
Medicinal Chemistry Properties
QED 0.756
Synth 2.277
Natural Product Likeliness 1.286
NR-PPAR-gamma 0.767
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.991
HIA 0.005
CACO-2 -4.657
Distribution
MDCK 0.0000123
BBB 0.026
PPB 0.952277
VDSS 0.536
Metabolism
FU 0.0339477
CYP1A2-inh 0.975
CYP1A2-sub 0.728
CYP2c19-inh 0.855
CYP2c19-sub 0.057
CYP2c9-inh 0.664
CYP2c9-sub 0.954
CYP2d6-inh 0.9
CYP2d6-sub 0.891
CYP3a4-inh 0.846
CYP3a4-sub 0.145
Excretion
CL 7.806
T12 0.869
Toxicity
hERG 0.043
Ames 0.097
ROA 0.238
SkinSen 0.775
Carcinogencity 0.28
EI 0.96
Respiratory 0.108
NR-Aromatase 0.69
Antiviral Prediction
Antiviral No
Prediction 0.738201
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A database of all the medicinal plants having PAN India presence.
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