N-Isopropyl-4-((2-methylhydrazinyl)methyl)benzamide hydrochloride

Introduction

CAS No. :	366-70-1	MDL No. :	MFCD00072082
Formula :	C12H20ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DERJYEZSLHIUKF-UHFFFAOYSA-N
M.W :	257.76	Pubchem ID :	9703
Synonyms :	Procarbazine (hydrochloride);NSC-77213 HCl;NSC 77213;Natulan;Matulane®;Indicarb;Procarbazine Hydrochloride	Chemical Name :	N-Isopropyl-4-((2-methylhydrazinyl)methyl)benzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.39
TPSA :	53.16 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	3.68 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	7.1 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0194 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P273-P281-P308+P313	UN#:	2811
Hazard Statements:	H302-H341-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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