Chemoinformaics analysis of trans-Sabinene hydrate


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 2
Solubility: LogS -1.824 nHRing 0
Solubility: LogP 2.44 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
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
QED 0.614
Synth 4.223
Natural Product Likeliness 3.08
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.329
MDCK 0.0000234
BBB 0.778
PPB 0.710975
VDSS 1.222
FU 0.362599
CYP1A2-inh 0.069
CYP1A2-sub 0.571
CYP2c19-inh 0.063
CYP2c19-sub 0.904
CYP2c9-inh 0.051
CYP2c9-sub 0.229
CYP2d6-inh 0.016
CYP2d6-sub 0.365
CYP3a4-inh 0.155
CYP3a4-sub 0.299
CL 14.208
T12 0.389
hERG 0.014
Ames 0.033
ROA 0.076
SkinSen 0.14
Carcinogencity 0.123
EI 0.958
Respiratory 0.112
NR-Aromatase 0.01
Antiviral No
Prediction 0.930706