Chemoinformaics analysis of (3R,6E)-nerolidol


Molecular Weight 222.372 nRot 7
Heavy Atom Molecular Weight 196.164 nRig 3
Exact Molecular Weight 222.198 nRing 0
Solubility: LogS -3.897 nHRing 0
Solubility: LogP 5.179 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 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 26 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 43.1886
nHD 1 BPOL 26.0834
QED 0.633
Synth 3.452
Natural Product Likeliness 2.922
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.741
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.496
MDCK 0.0000185
BBB 0.175
PPB 0.925219
VDSS 1.97
FU 0.0692972
CYP1A2-inh 0.377
CYP1A2-sub 0.149
CYP2c19-inh 0.622
CYP2c19-sub 0.829
CYP2c9-inh 0.244
CYP2c9-sub 0.887
CYP2d6-inh 0.217
CYP2d6-sub 0.074
CYP3a4-inh 0.746
CYP3a4-sub 0.239
CL 10.808
T12 0.188
hERG 0.024
Ames 0.003
ROA 0.008
SkinSen 0.928
Carcinogencity 0.251
EI 0.973
Respiratory 0.015
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.786078