1038392-13-0 (1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)methanol

Introduction

CAS No. :	1038392-13-0	MDL No. :	MFCD26127460
Formula :	C9H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBHINQDJZGHENZ-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	59588576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.82
TPSA :	47.28 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	11.7 mg/ml ; 0.0643 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	40.0 mg/ml ; 0.22 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	13.3 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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