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

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Chemoinformaics analysis of Fentanyl


Physiochemical Properties
Molecular Weight 336.479 nRot 6
Heavy Atom Molecular Weight 308.255 nRig 19
Exact Molecular Weight 336.22 nRing 3
Solubility: LogS -3.292 nHRing 1
Solubility: LogP 3.807 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 2 APOL 58.4122
nHD 0 BPOL 32.3778
Medicinal Chemistry Properties
QED 0.791
Synth 1.977
Natural Product Likeliness -1.264
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.997
HIA 0.282
CACO-2 -4.814
Distribution
MDCK 0.0000197
BBB 0.992
PPB 0.903001
VDSS 2.183
Metabolism
FU 0.100606
CYP1A2-inh 0.095
CYP1A2-sub 0.335
CYP2c19-inh 0.22
CYP2c19-sub 0.919
CYP2c9-inh 0.03
CYP2c9-sub 0.044
CYP2d6-inh 0.966
CYP2d6-sub 0.57
CYP3a4-inh 0.103
CYP3a4-sub 0.788
Excretion
CL 10.19
T12 0.104
Toxicity
hERG 0.979
Ames 0.015
ROA 0.706
SkinSen 0.923
Carcinogencity 0.085
EI 0.036
Respiratory 0.969
NR-Aromatase 0.019
Antiviral Prediction
Antiviral No
Prediction 0.780622
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