tert-Butyl tetrahydropyrimidine-1(2H)-carboxylate

Introduction

CAS No. :	867065-85-8	MDL No. :	MFCD08234522
Formula :	C9H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSAFUUFVQNUZMS-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	53401365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.5
TPSA :	41.57 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	7.94 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	7.97 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	9.82 mg/ml ; 0.0527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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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