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

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Chemoinformaics analysis of cis-2-Penten-1-ol


Physiochemical Properties
Molecular Weight 86.134 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 1
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS -0.289 nHRing 0
Solubility: LogP 1.209 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 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 10 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 1 No. of Arom Bond 0
nHA 1 APOL 15.8199
nHD 1 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.496
Synth 2.78
Natural Product Likeliness 2.605
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.046
HIA 0.004
CACO-2 -4.17
Distribution
MDCK 0.000451411
BBB 0.935
PPB 0.24944
VDSS 0.802
Metabolism
FU 0.726258
CYP1A2-inh 0.272
CYP1A2-sub 0.434
CYP2c19-inh 0.023
CYP2c19-sub 0.582
CYP2c9-inh 0.006
CYP2c9-sub 0.649
CYP2d6-inh 0.006
CYP2d6-sub 0.379
CYP3a4-inh 0.011
CYP3a4-sub 0.193
Excretion
CL 8.751
T12 0.87
Toxicity
hERG 0.01
Ames 0.014
ROA 0.119
SkinSen 0.888
Carcinogencity 0.153
EI 0.994
Respiratory 0.07
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.946376
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