Chemoinformaics analysis of Caryophylla-4(14),8(15)-dien-5beta-ol


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 1
Solubility: LogS -3.691 nHRing 0
Solubility: LogP 3.745 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.608
Synth 3.938
Natural Product Likeliness 2.668
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.12
Pgp-sub 0
HIA 0.002
CACO-2 -4.558
MDCK 0.0000139
BBB 0.956
PPB 0.681931
VDSS 1.2
FU 0.30271
CYP1A2-inh 0.109
CYP1A2-sub 0.737
CYP2c19-inh 0.055
CYP2c19-sub 0.5
CYP2c9-inh 0.073
CYP2c9-sub 0.794
CYP2d6-inh 0.015
CYP2d6-sub 0.9
CYP3a4-inh 0.032
CYP3a4-sub 0.214
CL 6.514
T12 0.203
hERG 0.016
Ames 0.022
ROA 0.037
SkinSen 0.06
Carcinogencity 0.645
EI 0.871
Respiratory 0.254
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.810591