(2,4-Diaminopteridin-6-yl)methanol

Introduction

CAS No. :	945-24-4	MDL No. :	MFCD00006711
Formula :	C7H8N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYNARAWTVHQHDI-UHFFFAOYSA-N
M.W :	192.18	Pubchem ID :	70347
Synonyms :		Chemical Name :	(2,4-Diaminopteridin-6-yl)methanol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.06
TPSA :	123.83 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) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	-0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	74.7 mg/ml ; 0.389 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	82.6 mg/ml ; 0.43 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.84 mg/ml ; 0.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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