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

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Chemoinformaics analysis of Dodecane


Physiochemical Properties
Molecular Weight 170.34 nRot 9
Heavy Atom Molecular Weight 144.132 nRig 0
Exact Molecular Weight 170.203 nRing 0
Solubility: LogS -6.515 nHRing 0
Solubility: LogP 6.66 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 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 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 0 No. of Arom Bond 0
nHA 0 APOL 37.3766
nHD 0 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.43
Synth 1.168
Natural Product Likeliness 0.204
NR-PPAR-gamma 0.042
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.538
Distribution
MDCK 0.0000117
BBB 0.429
PPB 0.976749
VDSS 3.317
Metabolism
FU 0.0196535
CYP1A2-inh 0.842
CYP1A2-sub 0.238
CYP2c19-inh 0.553
CYP2c19-sub 0.248
CYP2c9-inh 0.25
CYP2c9-sub 0.928
CYP2d6-inh 0.11
CYP2d6-sub 0.088
CYP3a4-inh 0.179
CYP3a4-sub 0.074
Excretion
CL 4.966
T12 0.145
Toxicity
hERG 0.145
Ames 0.007
ROA 0.05
SkinSen 0.928
Carcinogencity 0.049
EI 0.963
Respiratory 0.575
NR-Aromatase 0.019
Antiviral Prediction
Antiviral No
Prediction 0.583036
OSADHI

A database of all the medicinal plants having PAN India presence.
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