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

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Chemoinformaics analysis of 4-Phenyldodecane


Physiochemical Properties
Molecular Weight 246.438 nRot 10
Heavy Atom Molecular Weight 216.198 nRig 1
Exact Molecular Weight 246.235 nRing 1
Solubility: LogS -0.808 nHRing 0
Solubility: LogP 1.255 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 50.0638
nHD 0 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.485
Synth 1.704
Natural Product Likeliness -0.064
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.16
Distribution
MDCK 0.0000413
BBB 0.989
PPB 0.36641
VDSS 0.693
Metabolism
FU 0.698018
CYP1A2-inh 0.907
CYP1A2-sub 0.535
CYP2c19-inh 0.31
CYP2c19-sub 0.781
CYP2c9-inh 0.035
CYP2c9-sub 0.229
CYP2d6-inh 0.016
CYP2d6-sub 0.28
CYP3a4-inh 0.014
CYP3a4-sub 0.295
Excretion
CL 9.998
T12 0.852
Toxicity
hERG 0.03
Ames 0.009
ROA 0.022
SkinSen 0.562
Carcinogencity 0.098
EI 0.984
Respiratory 0.066
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.723233
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A database of all the medicinal plants having PAN India presence.
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