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

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Chemoinformaics analysis of N-PENTYL-AMINE


Physiochemical Properties
Molecular Weight 87.166 nRot 3
Heavy Atom Molecular Weight 74.062 nRig 0
Exact Molecular Weight 87.1048 nRing 0
Solubility: LogS 0.134 nHRing 0
Solubility: LogP 1.336 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 18.1183
nHD 1 BPOL 12.4717
Medicinal Chemistry Properties
QED 0.513
Synth 1.61
Natural Product Likeliness 0.784
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.009
CACO-2 -4.796
Distribution
MDCK 0.0000339
BBB 0.895
PPB 0.108164
VDSS 1.253
Metabolism
FU 0.856337
CYP1A2-inh 0.658
CYP1A2-sub 0.689
CYP2c19-inh 0.048
CYP2c19-sub 0.812
CYP2c9-inh 0.015
CYP2c9-sub 0.352
CYP2d6-inh 0.029
CYP2d6-sub 0.871
CYP3a4-inh 0.016
CYP3a4-sub 0.215
Excretion
CL 7.935
T12 0.581
Toxicity
hERG 0.073
Ames 0.015
ROA 0.955
SkinSen 0.693
Carcinogencity 0.108
EI 0.453
Respiratory 0.95
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.952365
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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