3-(2,4-Diaminopteridin-6-yl)phenol

Introduction

CAS No. :	925705-73-3	MDL No. :	MFCD20926347
Formula :	C12H10N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOORQSPLBHUQDQ-UHFFFAOYSA-N
M.W :	254.25	Pubchem ID :	17751063
Synonyms :		Chemical Name :	3-(2,4-Diaminopteridin-6-yl)phenol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.4
TPSA :	123.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.45 mg/ml ; 0.0057 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.642 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0392 mg/ml ; 0.000154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

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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