4-(tert-Butyl)benzohydrazide

Introduction

CAS No. :	43100-38-5	MDL No. :	MFCD00014763
Formula :	C11H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYUFQWDLRLHUPB-UHFFFAOYSA-N
M.W :	192.26	Pubchem ID :	123513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.61
TPSA :	55.12 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.714 mg/ml ; 0.00372 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.294 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.108 mg/ml ; 0.00056 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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