2-Isobutyl-4,5-dimethyl-3-thiazoline

Introduction

CAS No. :	65894-83-9	MDL No. :	MFCD01680822
Formula :	C9H17NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDOISHJOXPONIV-UHFFFAOYSA-N
M.W :	171.30	Pubchem ID :	4120025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.86
TPSA :	37.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.65 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.149 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.698 mg/ml ; 0.00407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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