1-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-amine

Introduction

CAS No. :	1157012-67-3	MDL No. :	MFCD12087781
Formula :	C8H13N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUFRCHDUNSOXBW-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	43608662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.09
TPSA :	53.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.65 mg/ml ; 0.0577 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	22.9 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	19.2 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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