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

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Chemoinformaics analysis of cis-Undec-4-enal


Physiochemical Properties
Molecular Weight 168.28 nRot 8
Heavy Atom Molecular Weight 148.12 nRig 2
Exact Molecular Weight 168.151 nRing 0
Solubility: LogS -3.108 nHRing 0
Solubility: LogP 2.595 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 32.5079
nHD 0 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.308
Synth 2.397
Natural Product Likeliness 1.762
NR-PPAR-gamma 0.384
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.674
Distribution
MDCK 0.0000306
BBB 0.983
PPB 0.559149
VDSS 2.523
Metabolism
FU 0.288268
CYP1A2-inh 0.671
CYP1A2-sub 0.829
CYP2c19-inh 0.223
CYP2c19-sub 0.472
CYP2c9-inh 0.122
CYP2c9-sub 0.878
CYP2d6-inh 0.108
CYP2d6-sub 0.863
CYP3a4-inh 0.082
CYP3a4-sub 0.135
Excretion
CL 5.972
T12 0.847
Toxicity
hERG 0.195
Ames 0.329
ROA 0.028
SkinSen 0.969
Carcinogencity 0.609
EI 0.993
Respiratory 0.889
NR-Aromatase 0.05
Antiviral Prediction
Antiviral No
Prediction 0.811191
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