1-((2-(Trimethylsilyl)ethoxy)methyl)-1H-pyrazol-3-amine

Introduction

CAS No. :	885325-91-7	MDL No. :	MFCD24623294
Formula :	C9H19N3OSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INNWNVHAODOBFW-UHFFFAOYSA-N
M.W :	213.35	Pubchem ID :	57562604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.88
TPSA :	53.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.994 mg/ml ; 0.00466 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.426 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.12 mg/ml ; 0.00526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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