N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine phosphate

Introduction

CAS No. :	85409-38-7	MDL No. :	MFCD00875846
Formula :	C10H19N2O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJCOWRFWZOAVFY-UHFFFAOYSA-N
M.W :	278.24	Pubchem ID :	198614
Synonyms :		Chemical Name :	N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine phosphate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	69.0
TPSA :	121.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	-0.91
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	52.1 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	19.6 mg/ml ; 0.0705 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.6 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.78

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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