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

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Chemoinformaics analysis of Abietyl alcohol


Physiochemical Properties
Molecular Weight 288.475 nRot 2
Heavy Atom Molecular Weight 256.219 nRig 24
Exact Molecular Weight 288.245 nRing 3
Solubility: LogS -3.81 nHRing 0
Solubility: LogP -0.241 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 53 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 32 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 55.5394
nHD 1 BPOL 32.1026
Medicinal Chemistry Properties
QED 0.3
Synth 4.005
Natural Product Likeliness 1.968
NR-PPAR-gamma 0.858
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.813
HIA 0.837
CACO-2 -6.197
Distribution
MDCK 0.0000082
BBB 0.035
PPB 0.905886
VDSS 0.895
Metabolism
FU 0.0934127
CYP1A2-inh 0.042
CYP1A2-sub 0.036
CYP2c19-inh 0.017
CYP2c19-sub 0.051
CYP2c9-inh 0.017
CYP2c9-sub 0.449
CYP2d6-inh 0.071
CYP2d6-sub 0.176
CYP3a4-inh 0.05
CYP3a4-sub 0.019
Excretion
CL 3.477
T12 0.603
Toxicity
hERG 0.027
Ames 0.722
ROA 0.516
SkinSen 0.118
Carcinogencity 0.072
EI 0.013
Respiratory 0.03
NR-Aromatase 0.865
Antiviral Prediction
Antiviral No
Prediction 0.73472
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A database of all the medicinal plants having PAN India presence.
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