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

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Chemoinformaics analysis of 1-NITROPROPANE


Physiochemical Properties
Molecular Weight 89.094 nRot 2
Heavy Atom Molecular Weight 82.038 nRig 1
Exact Molecular Weight 89.0477 nRing 0
Solubility: LogS -0.874 nHRing 0
Solubility: LogP 0.829 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 12.3816
nHD 0 BPOL 8.18845
Medicinal Chemistry Properties
QED 0.368
Synth 2.989
Natural Product Likeliness -0.335
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.208
Distribution
MDCK 0.000320138
BBB 0.937
PPB 0.478407
VDSS 0.754
Metabolism
FU 0.650575
CYP1A2-inh 0.361
CYP1A2-sub 0.627
CYP2c19-inh 0.155
CYP2c19-sub 0.762
CYP2c9-inh 0.016
CYP2c9-sub 0.426
CYP2d6-inh 0.01
CYP2d6-sub 0.552
CYP3a4-inh 0.008
CYP3a4-sub 0.188
Excretion
CL 8.651
T12 0.769
Toxicity
hERG 0.046
Ames 0.334
ROA 0.763
SkinSen 0.85
Carcinogencity 0.532
EI 0.987
Respiratory 0.793
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.9731
OSADHI

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