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

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Chemoinformaics analysis of cis-4-Heptenal


Physiochemical Properties
Molecular Weight 112.172 nRot 4
Heavy Atom Molecular Weight 100.076 nRig 2
Exact Molecular Weight 112.089 nRing 0
Solubility: LogS -1.963 nHRing 0
Solubility: LogP 0.8 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 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 12 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 20.4935
nHD 0 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.308
Synth 2.872
Natural Product Likeliness 2.372
NR-PPAR-gamma 0.103
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.012
HIA 0.006
CACO-2 -4.602
Distribution
MDCK 0.0000406
BBB 0.983
PPB 0.408557
VDSS 1.185
Metabolism
FU 0.594696
CYP1A2-inh 0.193
CYP1A2-sub 0.856
CYP2c19-inh 0.039
CYP2c19-sub 0.678
CYP2c9-inh 0.009
CYP2c9-sub 0.771
CYP2d6-inh 0.034
CYP2d6-sub 0.876
CYP3a4-inh 0.015
CYP3a4-sub 0.202
Excretion
CL 7.773
T12 0.874
Toxicity
hERG 0.063
Ames 0.501
ROA 0.025
SkinSen 0.956
Carcinogencity 0.299
EI 0.993
Respiratory 0.851
NR-Aromatase 0.015
Antiviral Prediction
Antiviral No
Prediction 0.955708
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A database of all the medicinal plants having PAN India presence.
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