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

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Chemoinformaics analysis of Pentane


Physiochemical Properties
Molecular Weight 72.151 nRot 2
Heavy Atom Molecular Weight 60.055 nRig 0
Exact Molecular Weight 72.0939 nRing 0
Solubility: LogS -3.202 nHRing 0
Solubility: LogP 3.374 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 16.3515
nHD 0 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.469
Synth 1.7
Natural Product Likeliness 0.097
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.013
HIA 0.003
CACO-2 -4.134
Distribution
MDCK 0.0000242
BBB 0.996
PPB 0.841092
VDSS 1.885
Metabolism
FU 0.217564
CYP1A2-inh 0.948
CYP1A2-sub 0.89
CYP2c19-inh 0.294
CYP2c19-sub 0.868
CYP2c9-inh 0.163
CYP2c9-sub 0.795
CYP2d6-inh 0.028
CYP2d6-sub 0.27
CYP3a4-inh 0.022
CYP3a4-sub 0.178
Excretion
CL 8.711
T12 0.622
Toxicity
hERG 0.034
Ames 0.008
ROA 0.225
SkinSen 0.313
Carcinogencity 0.143
EI 0.989
Respiratory 0.393
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.948833
OSADHI

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