(4-Amino-2-chloropyrimidin-5-yl)methanol

Introduction

CAS No. :	857427-28-2	MDL No. :	MFCD20703658
Formula :	C5H6ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJJIJAPATQZNDY-UHFFFAOYSA-N
M.W :	159.57	Pubchem ID :	92134729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.57
TPSA :	72.03 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.93 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.38 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.99 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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