(S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Introduction

CAS No. :	96702-03-3	MDL No. :	MFCD03419286
Formula :	C6H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQXNXVUDBPYKBA-YFKPBYRVSA-N
M.W :	142.16	Pubchem ID :	126041
Synonyms :	Ectoin;THP(B);Pyrostatin B;NSC 614616	Chemical Name :	(S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.34
TPSA :	61.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-2.36
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	-0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	98.9 mg/ml ; 0.696 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	134.0 mg/ml ; 0.94 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	37.5 mg/ml ; 0.264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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