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

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Chemoinformaics analysis of Dodecane isomer


Physiochemical Properties
Molecular Weight 164.292 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 14
Exact Molecular Weight 164.156 nRing 3
Solubility: LogS -5.168 nHRing 0
Solubility: LogP 4.577 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 33.3759
nHD 0 BPOL 20.0641
Medicinal Chemistry Properties
QED 0.513
Synth 4.1
Natural Product Likeliness 1.216
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0
HIA 0.004
CACO-2 -4.617
Distribution
MDCK 0.0000301
BBB 0.601
PPB 0.958541
VDSS 2.218
Metabolism
FU 0.023424
CYP1A2-inh 0.734
CYP1A2-sub 0.761
CYP2c19-inh 0.324
CYP2c19-sub 0.758
CYP2c9-inh 0.412
CYP2c9-sub 0.759
CYP2d6-inh 0.036
CYP2d6-sub 0.884
CYP3a4-inh 0.357
CYP3a4-sub 0.281
Excretion
CL 12.925
T12 0.108
Toxicity
hERG 0.054
Ames 0.079
ROA 0.009
SkinSen 0.951
Carcinogencity 0.097
EI 0.976
Respiratory 0.491
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.648167
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A database of all the medicinal plants having PAN India presence.
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