Pyridazin-3-ylmethanol

Introduction

CAS No. :	37444-46-5	MDL No. :	MFCD04972629
Formula :	C5H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STIKETVNLGXQCS-UHFFFAOYSA-N
M.W :	110.11	Pubchem ID :	2794575
Synonyms :		Chemical Name :	Pyridazin-3-ylmethanol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.16
TPSA :	46.01 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-1.6
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	109.0 mg/ml ; 0.992 mol/l
Class :	Very soluble
Log S (Ali) :	1.14
Solubility :	1530.0 mg/ml ; 13.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	4.2 mg/ml ; 0.0381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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