Chemoinformaics analysis of (+)-delta-selinene


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -4.808 nHRing 0
Solubility: LogP 4.834 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.571
Synth 3.657
Natural Product Likeliness 2.452
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.81
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.711
MDCK 0.0000123
BBB 0.098
PPB 0.976193
VDSS 3.107
FU 0.0282596
CYP1A2-inh 0.56
CYP1A2-sub 0.863
CYP2c19-inh 0.447
CYP2c19-sub 0.948
CYP2c9-inh 0.262
CYP2c9-sub 0.41
CYP2d6-inh 0.922
CYP2d6-sub 0.437
CYP3a4-inh 0.692
CYP3a4-sub 0.744
CL 1.136
T12 0.245
hERG 0.013
Ames 0.013
ROA 0.062
SkinSen 0.306
Carcinogencity 0.35
EI 0.483
Respiratory 0.952
NR-Aromatase 0.18
Antiviral Yes
Prediction 0.896264