2-(1,2,3,6-Tetrahydropyridin-4-yl)pyrimidine hydrochloride

Introduction

CAS No. :	182416-08-6	MDL No. :	N/A
Formula :	C9H12ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEZBCPWIHABWIA-UHFFFAOYSA-N
M.W :	197.66	Pubchem ID :	89611769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.11
TPSA :	37.81 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.91 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	13.8 mg/ml ; 0.07 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.291 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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