tert-Butyl (3,6-dichloropyridazin-4-yl)carbamate

Introduction

CAS No. :	887310-61-4	MDL No. :	MFCD17214409
Formula :	C9H11Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHEQJSIBSDCKQW-UHFFFAOYSA-N
M.W :	264.11	Pubchem ID :	56923827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.3
TPSA :	64.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.29 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.128 mg/ml ; 0.000484 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0384 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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