3-Hydrazinyl-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazine

Introduction

CAS No. :	802598-74-9	MDL No. :	MFCD18018900
Formula :	C13H14N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZIUIFLAIPSBTH-UHFFFAOYSA-N
M.W :	226.28	Pubchem ID :	59295546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.3
TPSA :	63.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.283 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.303 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00451 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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