(R)-2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(1H)-one dihydrochloride

Introduction

CAS No. :	69056-38-8	MDL No. :	MFCD00891665
Formula :	C9H17Cl2N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKSUYBCOVNCALL-NTVURLEBSA-N
M.W :	314.17	Pubchem ID :	135409471
Synonyms :	(6R)-BH4 dihydrochloride;(6R)-Tetrahydro-L-biopterin dihydrochloride;BH4;(6R)-5,6,7,8-tetrahydro-L-Biopterin (hydrochloride);R-THBP Dihydrochloride;Tetrahydrobiopterin Dihydrochloride;Sapropterin dihydrochloride	Chemical Name :	(R)-2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(1H)-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	6.0
Molar Refractivity :	82.3
TPSA :	136.29 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	6.63 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.73 mg/ml ; 0.0087 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	34.0 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.89

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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