3,3'-(2,4-Diaminopteridine-6,7-diyl)diphenol

Introduction

CAS No. :	677297-51-7	MDL No. :	MFCD16038873
Formula :	C18H14N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	346.34	Pubchem ID :	-
Synonyms :		Chemical Name :	3,3'-(2,4-Diaminopteridine-6,7-diyl)diphenol

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	98.85
TPSA :	144.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0916 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0144 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000671 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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

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