4-Nitrophenyl chloroformate

Introduction

CAS No. :	7693-46-1	MDL No. :	MFCD00007321
Formula :	C7H4ClNO4	Boiling Point :	-
Linear Structure Formula :	O2NC6H4OC(O)Cl	InChI Key :	NXLNNXIXOYSCMB-UHFFFAOYSA-N
M.W :	201.56	Pubchem ID :	82129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.14
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.287 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0382 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.64 mg/ml ; 0.00815 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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