2-(10H-Phenothiazin-10-yl)acetohydrazide

Introduction

CAS No. :	125096-15-3	MDL No. :	MFCD01249325
Formula :	C14H13N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGGWSYPHEPMOBE-UHFFFAOYSA-N
M.W :	271.34	Pubchem ID :	2815095
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.46
TPSA :	83.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.145 mg/ml ; 0.000534 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0486 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0108 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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