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

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Chemoinformaics analysis of Dodecen-3-ol


Physiochemical Properties
Molecular Weight 184.323 nRot 9
Heavy Atom Molecular Weight 160.131 nRig 1
Exact Molecular Weight 184.183 nRing 0
Solubility: LogS -3.286 nHRing 0
Solubility: LogP 4.357 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 36.845
nHD 1 BPOL 24.077
Medicinal Chemistry Properties
QED 0.428
Synth 2.592
Natural Product Likeliness 1.523
NR-PPAR-gamma 0.138
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.025
HIA 0.008
CACO-2 -4.455
Distribution
MDCK 0.0000207
BBB 0.998
PPB 0.917912
VDSS 1.086
Metabolism
FU 0.0739178
CYP1A2-inh 0.759
CYP1A2-sub 0.709
CYP2c19-inh 0.407
CYP2c19-sub 0.407
CYP2c9-inh 0.317
CYP2c9-sub 0.936
CYP2d6-inh 0.017
CYP2d6-sub 0.472
CYP3a4-inh 0.237
CYP3a4-sub 0.143
Excretion
CL 6.047
T12 0.346
Toxicity
hERG 0.014
Ames 0.02
ROA 0.157
SkinSen 0.84
Carcinogencity 0.053
EI 0.986
Respiratory 0.376
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.520033
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A database of all the medicinal plants having PAN India presence.
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