N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine

Introduction

CAS No. :	154212-61-0	MDL No. :	MFCD07369527
Formula :	C14H23N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSQWRZICKAOBFA-NSHDSACASA-N
M.W :	313.42	Pubchem ID :	9818282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.37
TPSA :	110.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.457 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0202 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	1.05 mg/ml ; 0.00336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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