1079-66-9 Chlorodiphenylphosphine

Introduction

CAS No. :	1079-66-9	MDL No. :	MFCD00000529
Formula :	C12H10ClP	Boiling Point :	-
Linear Structure Formula :	P(C6H5)2Cl	InChI Key :	XGRJZXREYAXTGV-UHFFFAOYSA-N
M.W :	220.63	Pubchem ID :	66180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.93
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	4.15
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00342 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00252 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000496 mg/ml ; 0.00000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H302-H313-H314-H412	Packing Group:	Ⅱ
GHS Pictogram:

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