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

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Chemoinformaics analysis of 1-Hepten-3-OL


Physiochemical Properties
Molecular Weight 114.188 nRot 4
Heavy Atom Molecular Weight 100.076 nRig 1
Exact Molecular Weight 114.104 nRing 0
Solubility: LogS -1.284 nHRing 0
Solubility: LogP 2.057 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.8271
nHD 1 BPOL 14.0449
Medicinal Chemistry Properties
QED 0.552
Synth 2.937
Natural Product Likeliness 2.099
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.02
HIA 0.014
CACO-2 -4.221
Distribution
MDCK 0.0000307
BBB 0.994
PPB 0.534992
VDSS 1.035
Metabolism
FU 0.523144
CYP1A2-inh 0.33
CYP1A2-sub 0.892
CYP2c19-inh 0.072
CYP2c19-sub 0.85
CYP2c9-inh 0.028
CYP2c9-sub 0.869
CYP2d6-inh 0.01
CYP2d6-sub 0.672
CYP3a4-inh 0.024
CYP3a4-sub 0.269
Excretion
CL 7.974
T12 0.733
Toxicity
hERG 0.011
Ames 0.024
ROA 0.634
SkinSen 0.468
Carcinogencity 0.053
EI 0.985
Respiratory 0.229
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.95404
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