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

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Chemoinformaics analysis of cis-2-Pinanol


Physiochemical Properties
Molecular Weight 154.253 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 154.136 nRing 3
Solubility: LogS -2.139 nHRing 0
Solubility: LogP 3.197 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 1 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.567
Synth 4.394
Natural Product Likeliness 2.781
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.028
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.458
Distribution
MDCK 0.0000218
BBB 0.476
PPB 0.510107
VDSS 1.051
Metabolism
FU 0.550018
CYP1A2-inh 0.064
CYP1A2-sub 0.365
CYP2c19-inh 0.063
CYP2c19-sub 0.87
CYP2c9-inh 0.053
CYP2c9-sub 0.271
CYP2d6-inh 0.007
CYP2d6-sub 0.387
CYP3a4-inh 0.032
CYP3a4-sub 0.282
Excretion
CL 11.031
T12 0.488
Toxicity
hERG 0.011
Ames 0.003
ROA 0.127
SkinSen 0.283
Carcinogencity 0.062
EI 0.986
Respiratory 0.956
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.934817
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