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

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Chemoinformaics analysis of 3-Dodecen-1-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 -4.272 nHRing 0
Solubility: LogP 4.081 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 2.134
Natural Product Likeliness 1.55
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.007
HIA 0.008
CACO-2 -4.469
Distribution
MDCK 0.0000305
BBB 0.967
PPB 0.969176
VDSS 3.13
Metabolism
FU 0.0242344
CYP1A2-inh 0.905
CYP1A2-sub 0.326
CYP2c19-inh 0.362
CYP2c19-sub 0.065
CYP2c9-inh 0.289
CYP2c9-sub 0.919
CYP2d6-inh 0.043
CYP2d6-sub 0.224
CYP3a4-inh 0.119
CYP3a4-sub 0.078
Excretion
CL 4.785
T12 0.782
Toxicity
hERG 0.046
Ames 0.003
ROA 0.015
SkinSen 0.938
Carcinogencity 0.043
EI 0.976
Respiratory 0.109
NR-Aromatase 0.03
Antiviral Prediction
Antiviral No
Prediction 0.536767
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