N-Boc-3-chloro-2-nitroaniline

Introduction

CAS No. :	1283176-45-3	MDL No. :	MFCD19689610
Formula :	C11H13ClN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTYCCHVOEJTXGY-UHFFFAOYSA-N
M.W :	272.68	Pubchem ID :	22988658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.52
TPSA :	84.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0607 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (Ali) :	-4.95
Solubility :	0.00306 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.123 mg/ml ; 0.000452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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

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