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

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Chemoinformaics analysis of 1-Pentadecanol


Physiochemical Properties
Molecular Weight 228.42 nRot 13
Heavy Atom Molecular Weight 196.164 nRig 0
Exact Molecular Weight 228.245 nRing 0
Solubility: LogS -6.236 nHRing 0
Solubility: LogP 6.298 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 47.1894
nHD 1 BPOL 32.1026
Medicinal Chemistry Properties
QED 0.436
Synth 1.555
Natural Product Likeliness 0.469
NR-PPAR-gamma 0.209
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.674
Distribution
MDCK 0.0000167
BBB 0.218
PPB 0.97361
VDSS 2.52
Metabolism
FU 0.0171928
CYP1A2-inh 0.547
CYP1A2-sub 0.2
CYP2c19-inh 0.393
CYP2c19-sub 0.058
CYP2c9-inh 0.157
CYP2c9-sub 0.933
CYP2d6-inh 0.021
CYP2d6-sub 0.053
CYP3a4-inh 0.155
CYP3a4-sub 0.048
Excretion
CL 5.95
T12 0.179
Toxicity
hERG 0.199
Ames 0.006
ROA 0.024
SkinSen 0.95
Carcinogencity 0.048
EI 0.942
Respiratory 0.501
NR-Aromatase 0.102
Antiviral Prediction
Antiviral Yes
Prediction 0.745274
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A database of all the medicinal plants having PAN India presence.
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